USER MOD reduce.3.24.130724 H: found=0, std=0, add=724, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 725 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 82 HIS : no HD1:sc= -3.57! X(o=-5.8!,f=-5.4) USER MOD Set 1.2: A 91 HIS : no HD1:sc= -2.21! C(o=-5.8!,f=-7.3!) USER MOD Set 1.3: A 95 GLN : amide:sc= -0.056 X(o=-5.8,f=-5.7) USER MOD Set 2.1: A 45 THR OG1 : rot -110:sc= 0.873 USER MOD Set 2.2: A 46 HIS : no HD1:sc= -0.0719 X(o=0.8,f=1.1) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -5! C(o=-5!,f=-13!) USER MOD Single : A 23 THR OG1 : rot -18:sc= -0.523 USER MOD Single : A 25 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0189) USER MOD Single : A 30 GLN : amide:sc= -2.11! C(o=-2.1!,f=-5!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -45:sc= 0.55 USER MOD Single : A 40 THR OG1 : rot 12:sc= 0.892 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot -52:sc= 0.0775 USER MOD Single : A 58 THR OG1 : rot -146:sc= -2.83! USER MOD Single : A 65 HIS :FLIP no HD1:sc= -1.67 F(o=-3,f=-1.7) USER MOD Single : A 67 GLN : amide:sc= -5.25! C(o=-5.3!,f=-5.6!) USER MOD Single : A 68 THR OG1 : rot 92:sc= 0.00401 USER MOD Single : A 70 THR OG1 : rot -65:sc= 1.44 USER MOD Single : A 73 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 SER OG : rot 180:sc= -0.09 USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 THR OG1 : rot -162:sc= -1.08 USER MOD Single : A 86 HIS : no HD1:sc= -0.559 X(o=-0.56,f=-0.064) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 6 -12.365 5.289 -6.771 1.00 0.30 N ATOM 60 CA LEU A 6 -11.517 4.481 -7.629 1.00 0.23 C ATOM 61 C LEU A 6 -11.261 3.109 -7.010 1.00 0.22 C ATOM 62 O LEU A 6 -11.672 2.081 -7.551 1.00 0.31 O ATOM 63 CB LEU A 6 -10.191 5.202 -7.856 1.00 0.21 C ATOM 64 CG LEU A 6 -9.073 4.354 -8.461 1.00 0.23 C ATOM 65 CD1 LEU A 6 -9.493 3.792 -9.808 1.00 0.29 C ATOM 66 CD2 LEU A 6 -7.807 5.182 -8.595 1.00 0.29 C ATOM 0 HA LEU A 6 -12.026 4.335 -8.582 1.00 0.23 H new ATOM 0 HB2 LEU A 6 -10.370 6.056 -8.510 1.00 0.21 H new ATOM 0 HB3 LEU A 6 -9.846 5.599 -6.901 1.00 0.21 H new ATOM 0 HG LEU A 6 -8.872 3.515 -7.795 1.00 0.23 H new ATOM 0 HD11 LEU A 6 -8.682 3.192 -10.221 1.00 0.29 H new ATOM 0 HD12 LEU A 6 -10.378 3.169 -9.682 1.00 0.29 H new ATOM 0 HD13 LEU A 6 -9.720 4.612 -10.489 1.00 0.29 H new ATOM 0 HD21 LEU A 6 -7.016 4.569 -9.027 1.00 0.29 H new ATOM 0 HD22 LEU A 6 -7.999 6.037 -9.243 1.00 0.29 H new ATOM 0 HD23 LEU A 6 -7.497 5.534 -7.611 1.00 0.29 H new ATOM 78 N LEU A 7 -10.587 3.098 -5.873 1.00 0.16 N ATOM 79 CA LEU A 7 -10.264 1.855 -5.205 1.00 0.15 C ATOM 80 C LEU A 7 -11.437 1.369 -4.384 1.00 0.20 C ATOM 81 O LEU A 7 -11.675 0.181 -4.282 1.00 0.22 O ATOM 82 CB LEU A 7 -9.045 2.029 -4.310 1.00 0.14 C ATOM 83 CG LEU A 7 -7.928 1.026 -4.571 1.00 0.15 C ATOM 84 CD1 LEU A 7 -8.407 -0.364 -4.195 1.00 0.17 C ATOM 85 CD2 LEU A 7 -7.505 1.067 -6.032 1.00 0.19 C ATOM 0 H LEU A 7 -10.254 3.936 -5.396 1.00 0.16 H new ATOM 0 HA LEU A 7 -10.038 1.111 -5.969 1.00 0.15 H new ATOM 0 HB2 LEU A 7 -8.651 3.037 -4.444 1.00 0.14 H new ATOM 0 HB3 LEU A 7 -9.358 1.944 -3.269 1.00 0.14 H new ATOM 0 HG LEU A 7 -7.062 1.285 -3.963 1.00 0.15 H new ATOM 0 HD11 LEU A 7 -7.611 -1.086 -4.380 1.00 0.17 H new ATOM 0 HD12 LEU A 7 -8.676 -0.383 -3.139 1.00 0.17 H new ATOM 0 HD13 LEU A 7 -9.279 -0.623 -4.796 1.00 0.17 H new ATOM 0 HD21 LEU A 7 -6.707 0.344 -6.200 1.00 0.19 H new ATOM 0 HD22 LEU A 7 -8.357 0.820 -6.665 1.00 0.19 H new ATOM 0 HD23 LEU A 7 -7.148 2.067 -6.279 1.00 0.19 H new ATOM 97 N THR A 8 -12.173 2.302 -3.824 1.00 0.24 N ATOM 98 CA THR A 8 -13.331 1.999 -2.990 1.00 0.31 C ATOM 99 C THR A 8 -14.310 1.073 -3.715 1.00 0.35 C ATOM 100 O THR A 8 -14.881 0.160 -3.115 1.00 0.38 O ATOM 101 CB THR A 8 -14.035 3.304 -2.582 1.00 0.36 C ATOM 102 OG1 THR A 8 -13.261 3.985 -1.589 1.00 0.38 O ATOM 103 CG2 THR A 8 -15.444 3.060 -2.064 1.00 0.45 C ATOM 0 H THR A 8 -11.990 3.300 -3.930 1.00 0.24 H new ATOM 0 HA THR A 8 -12.983 1.482 -2.096 1.00 0.31 H new ATOM 0 HB THR A 8 -14.119 3.923 -3.475 1.00 0.36 H new ATOM 0 HG1 THR A 8 -13.714 4.816 -1.335 1.00 0.38 H new ATOM 0 HG21 THR A 8 -15.900 4.011 -1.789 1.00 0.45 H new ATOM 0 HG22 THR A 8 -16.040 2.583 -2.842 1.00 0.45 H new ATOM 0 HG23 THR A 8 -15.403 2.411 -1.190 1.00 0.45 H new ATOM 111 N SER A 9 -14.455 1.288 -5.015 1.00 0.36 N ATOM 112 CA SER A 9 -15.320 0.461 -5.840 1.00 0.42 C ATOM 113 C SER A 9 -14.771 -0.968 -5.947 1.00 0.39 C ATOM 114 O SER A 9 -15.504 -1.908 -6.255 1.00 0.43 O ATOM 115 CB SER A 9 -15.464 1.109 -7.217 1.00 0.49 C ATOM 116 OG SER A 9 -16.279 2.267 -7.147 1.00 1.16 O ATOM 0 H SER A 9 -13.980 2.034 -5.523 1.00 0.36 H new ATOM 0 HA SER A 9 -16.305 0.390 -5.378 1.00 0.42 H new ATOM 0 HB2 SER A 9 -14.480 1.374 -7.603 1.00 0.49 H new ATOM 0 HB3 SER A 9 -15.899 0.395 -7.916 1.00 0.49 H new ATOM 0 HG SER A 9 -16.357 2.667 -8.038 1.00 1.16 H new ATOM 122 N LYS A 10 -13.477 -1.122 -5.677 1.00 0.33 N ATOM 123 CA LYS A 10 -12.847 -2.429 -5.610 1.00 0.31 C ATOM 124 C LYS A 10 -13.228 -3.131 -4.327 1.00 0.28 C ATOM 125 O LYS A 10 -13.785 -4.223 -4.349 1.00 0.29 O ATOM 126 CB LYS A 10 -11.323 -2.298 -5.647 1.00 0.27 C ATOM 127 CG LYS A 10 -10.585 -3.612 -5.846 1.00 0.34 C ATOM 128 CD LYS A 10 -10.631 -4.087 -7.294 1.00 0.75 C ATOM 129 CE LYS A 10 -11.966 -4.721 -7.658 1.00 0.63 C ATOM 130 NZ LYS A 10 -11.868 -5.579 -8.867 1.00 0.77 N ATOM 0 H LYS A 10 -12.841 -0.344 -5.500 1.00 0.33 H new ATOM 0 HA LYS A 10 -13.190 -3.004 -6.470 1.00 0.31 H new ATOM 0 HB2 LYS A 10 -11.048 -1.616 -6.451 1.00 0.27 H new ATOM 0 HB3 LYS A 10 -10.987 -1.844 -4.715 1.00 0.27 H new ATOM 0 HG2 LYS A 10 -9.546 -3.493 -5.538 1.00 0.34 H new ATOM 0 HG3 LYS A 10 -11.024 -4.374 -5.202 1.00 0.34 H new ATOM 0 HD2 LYS A 10 -10.441 -3.242 -7.956 1.00 0.75 H new ATOM 0 HD3 LYS A 10 -9.832 -4.809 -7.462 1.00 0.75 H new ATOM 0 HE2 LYS A 10 -12.324 -5.318 -6.819 1.00 0.63 H new ATOM 0 HE3 LYS A 10 -12.704 -3.937 -7.829 1.00 0.63 H new ATOM 0 HZ1 LYS A 10 -12.800 -5.990 -9.078 1.00 0.77 H new ATOM 0 HZ2 LYS A 10 -11.552 -5.006 -9.675 1.00 0.77 H new ATOM 0 HZ3 LYS A 10 -11.184 -6.343 -8.696 1.00 0.77 H new ATOM 144 N LEU A 11 -12.920 -2.482 -3.209 1.00 0.24 N ATOM 145 CA LEU A 11 -13.132 -3.067 -1.885 1.00 0.23 C ATOM 146 C LEU A 11 -14.588 -3.432 -1.676 1.00 0.27 C ATOM 147 O LEU A 11 -14.907 -4.322 -0.891 1.00 0.28 O ATOM 148 CB LEU A 11 -12.675 -2.119 -0.771 1.00 0.21 C ATOM 149 CG LEU A 11 -11.197 -1.726 -0.799 1.00 0.17 C ATOM 150 CD1 LEU A 11 -10.363 -2.862 -1.355 1.00 0.16 C ATOM 151 CD2 LEU A 11 -10.987 -0.470 -1.617 1.00 0.19 C ATOM 0 H LEU A 11 -12.520 -1.544 -3.192 1.00 0.24 H new ATOM 0 HA LEU A 11 -12.529 -3.974 -1.838 1.00 0.23 H new ATOM 0 HB2 LEU A 11 -13.275 -1.210 -0.824 1.00 0.21 H new ATOM 0 HB3 LEU A 11 -12.889 -2.587 0.190 1.00 0.21 H new ATOM 0 HG LEU A 11 -10.878 -1.523 0.223 1.00 0.17 H new ATOM 0 HD11 LEU A 11 -9.313 -2.569 -1.370 1.00 0.16 H new ATOM 0 HD12 LEU A 11 -10.485 -3.744 -0.727 1.00 0.16 H new ATOM 0 HD13 LEU A 11 -10.690 -3.091 -2.369 1.00 0.16 H new ATOM 0 HD21 LEU A 11 -9.928 -0.211 -1.621 1.00 0.19 H new ATOM 0 HD22 LEU A 11 -11.323 -0.641 -2.640 1.00 0.19 H new ATOM 0 HD23 LEU A 11 -11.559 0.349 -1.180 1.00 0.19 H new ATOM 163 N ALA A 12 -15.461 -2.748 -2.391 1.00 0.30 N ATOM 164 CA ALA A 12 -16.885 -3.043 -2.366 1.00 0.35 C ATOM 165 C ALA A 12 -17.152 -4.495 -2.769 1.00 0.36 C ATOM 166 O ALA A 12 -18.123 -5.107 -2.323 1.00 0.40 O ATOM 167 CB ALA A 12 -17.617 -2.094 -3.298 1.00 0.38 C ATOM 0 H ALA A 12 -15.206 -1.974 -3.005 1.00 0.30 H new ATOM 0 HA ALA A 12 -17.252 -2.905 -1.349 1.00 0.35 H new ATOM 0 HB1 ALA A 12 -18.684 -2.316 -3.279 1.00 0.38 H new ATOM 0 HB2 ALA A 12 -17.454 -1.067 -2.973 1.00 0.38 H new ATOM 0 HB3 ALA A 12 -17.239 -2.217 -4.313 1.00 0.38 H new ATOM 173 N GLY A 13 -16.269 -5.038 -3.602 1.00 0.35 N ATOM 174 CA GLY A 13 -16.404 -6.405 -4.060 1.00 0.37 C ATOM 175 C GLY A 13 -15.685 -7.400 -3.164 1.00 0.34 C ATOM 176 O GLY A 13 -15.822 -8.614 -3.332 1.00 0.38 O ATOM 0 H GLY A 13 -15.454 -4.547 -3.970 1.00 0.35 H new ATOM 0 HA2 GLY A 13 -17.462 -6.664 -4.108 1.00 0.37 H new ATOM 0 HA3 GLY A 13 -16.010 -6.485 -5.073 1.00 0.37 H new ATOM 180 N LEU A 14 -14.909 -6.893 -2.215 1.00 0.29 N ATOM 181 CA LEU A 14 -14.165 -7.737 -1.305 1.00 0.26 C ATOM 182 C LEU A 14 -14.776 -7.741 0.064 1.00 0.26 C ATOM 183 O LEU A 14 -15.718 -7.006 0.364 1.00 0.29 O ATOM 184 CB LEU A 14 -12.733 -7.251 -1.140 1.00 0.23 C ATOM 185 CG LEU A 14 -11.814 -7.424 -2.331 1.00 0.24 C ATOM 186 CD1 LEU A 14 -12.256 -8.598 -3.184 1.00 0.28 C ATOM 187 CD2 LEU A 14 -11.746 -6.135 -3.108 1.00 0.24 C ATOM 0 H LEU A 14 -14.782 -5.893 -2.059 1.00 0.29 H new ATOM 0 HA LEU A 14 -14.187 -8.736 -1.741 1.00 0.26 H new ATOM 0 HB2 LEU A 14 -12.761 -6.192 -0.883 1.00 0.23 H new ATOM 0 HB3 LEU A 14 -12.292 -7.774 -0.291 1.00 0.23 H new ATOM 0 HG LEU A 14 -10.806 -7.655 -1.987 1.00 0.24 H new ATOM 0 HD11 LEU A 14 -11.582 -8.704 -4.034 1.00 0.28 H new ATOM 0 HD12 LEU A 14 -12.234 -9.510 -2.587 1.00 0.28 H new ATOM 0 HD13 LEU A 14 -13.270 -8.425 -3.544 1.00 0.28 H new ATOM 0 HD21 LEU A 14 -11.084 -6.261 -3.965 1.00 0.24 H new ATOM 0 HD22 LEU A 14 -12.743 -5.867 -3.456 1.00 0.24 H new ATOM 0 HD23 LEU A 14 -11.361 -5.343 -2.466 1.00 0.24 H new ATOM 199 N THR A 15 -14.215 -8.593 0.876 1.00 0.25 N ATOM 200 CA THR A 15 -14.418 -8.564 2.297 1.00 0.26 C ATOM 201 C THR A 15 -13.200 -7.894 2.881 1.00 0.24 C ATOM 202 O THR A 15 -12.204 -7.778 2.173 1.00 0.21 O ATOM 203 CB THR A 15 -14.548 -9.991 2.848 1.00 0.28 C ATOM 204 OG1 THR A 15 -13.286 -10.669 2.739 1.00 0.27 O ATOM 205 CG2 THR A 15 -15.594 -10.756 2.058 1.00 0.31 C ATOM 0 H THR A 15 -13.594 -9.339 0.564 1.00 0.25 H new ATOM 0 HA THR A 15 -15.332 -8.029 2.555 1.00 0.26 H new ATOM 0 HB THR A 15 -14.848 -9.940 3.895 1.00 0.28 H new ATOM 0 HG1 THR A 15 -13.372 -11.579 3.093 1.00 0.27 H new ATOM 0 HG21 THR A 15 -15.681 -11.768 2.454 1.00 0.31 H new ATOM 0 HG22 THR A 15 -16.556 -10.249 2.142 1.00 0.31 H new ATOM 0 HG23 THR A 15 -15.298 -10.801 1.010 1.00 0.31 H new ATOM 213 N ALA A 16 -13.253 -7.454 4.129 1.00 0.26 N ATOM 214 CA ALA A 16 -12.115 -6.770 4.740 1.00 0.26 C ATOM 215 C ALA A 16 -10.811 -7.503 4.447 1.00 0.23 C ATOM 216 O ALA A 16 -9.812 -6.882 4.109 1.00 0.23 O ATOM 217 CB ALA A 16 -12.321 -6.627 6.239 1.00 0.31 C ATOM 0 H ALA A 16 -14.065 -7.556 4.738 1.00 0.26 H new ATOM 0 HA ALA A 16 -12.047 -5.774 4.302 1.00 0.26 H new ATOM 0 HB1 ALA A 16 -11.464 -6.116 6.677 1.00 0.31 H new ATOM 0 HB2 ALA A 16 -13.225 -6.048 6.428 1.00 0.31 H new ATOM 0 HB3 ALA A 16 -12.422 -7.615 6.688 1.00 0.31 H new ATOM 223 N THR A 17 -10.855 -8.829 4.517 1.00 0.24 N ATOM 224 CA THR A 17 -9.695 -9.664 4.258 1.00 0.24 C ATOM 225 C THR A 17 -9.220 -9.549 2.809 1.00 0.22 C ATOM 226 O THR A 17 -8.030 -9.377 2.552 1.00 0.28 O ATOM 227 CB THR A 17 -10.014 -11.133 4.574 1.00 0.27 C ATOM 228 OG1 THR A 17 -10.528 -11.240 5.909 1.00 0.34 O ATOM 229 CG2 THR A 17 -8.774 -11.995 4.430 1.00 0.30 C ATOM 0 H THR A 17 -11.698 -9.352 4.755 1.00 0.24 H new ATOM 0 HA THR A 17 -8.894 -9.311 4.907 1.00 0.24 H new ATOM 0 HB THR A 17 -10.764 -11.486 3.866 1.00 0.27 H new ATOM 0 HG1 THR A 17 -10.732 -12.178 6.107 1.00 0.34 H new ATOM 0 HG21 THR A 17 -9.023 -13.031 4.658 1.00 0.30 H new ATOM 0 HG22 THR A 17 -8.401 -11.928 3.408 1.00 0.30 H new ATOM 0 HG23 THR A 17 -8.006 -11.646 5.120 1.00 0.30 H new ATOM 237 N GLU A 18 -10.141 -9.636 1.863 1.00 0.20 N ATOM 238 CA GLU A 18 -9.791 -9.562 0.467 1.00 0.19 C ATOM 239 C GLU A 18 -9.409 -8.140 0.092 1.00 0.17 C ATOM 240 O GLU A 18 -8.627 -7.914 -0.827 1.00 0.16 O ATOM 241 CB GLU A 18 -10.957 -10.049 -0.371 1.00 0.23 C ATOM 242 CG GLU A 18 -11.359 -11.480 -0.097 1.00 0.27 C ATOM 243 CD GLU A 18 -12.547 -11.910 -0.925 1.00 0.33 C ATOM 244 OE1 GLU A 18 -12.348 -12.648 -1.910 1.00 0.47 O ATOM 245 OE2 GLU A 18 -13.682 -11.504 -0.607 1.00 0.43 O ATOM 0 H GLU A 18 -11.137 -9.758 2.044 1.00 0.20 H new ATOM 0 HA GLU A 18 -8.929 -10.201 0.275 1.00 0.19 H new ATOM 0 HB2 GLU A 18 -11.815 -9.401 -0.192 1.00 0.23 H new ATOM 0 HB3 GLU A 18 -10.699 -9.951 -1.425 1.00 0.23 H new ATOM 0 HG2 GLU A 18 -10.516 -12.138 -0.306 1.00 0.27 H new ATOM 0 HG3 GLU A 18 -11.596 -11.592 0.961 1.00 0.27 H new ATOM 252 N GLN A 19 -9.970 -7.185 0.818 1.00 0.16 N ATOM 253 CA GLN A 19 -9.595 -5.791 0.680 1.00 0.16 C ATOM 254 C GLN A 19 -8.142 -5.607 1.083 1.00 0.15 C ATOM 255 O GLN A 19 -7.409 -4.826 0.475 1.00 0.17 O ATOM 256 CB GLN A 19 -10.499 -4.934 1.549 1.00 0.18 C ATOM 257 CG GLN A 19 -11.952 -5.069 1.180 1.00 0.20 C ATOM 258 CD GLN A 19 -12.878 -4.359 2.130 1.00 0.23 C ATOM 259 OE1 GLN A 19 -12.560 -4.163 3.298 1.00 0.25 O ATOM 260 NE2 GLN A 19 -14.050 -4.012 1.644 1.00 0.24 N ATOM 0 H GLN A 19 -10.694 -7.356 1.516 1.00 0.16 H new ATOM 0 HA GLN A 19 -9.710 -5.483 -0.359 1.00 0.16 H new ATOM 0 HB2 GLN A 19 -10.365 -5.215 2.594 1.00 0.18 H new ATOM 0 HB3 GLN A 19 -10.200 -3.890 1.459 1.00 0.18 H new ATOM 0 HG2 GLN A 19 -12.102 -4.675 0.175 1.00 0.20 H new ATOM 0 HG3 GLN A 19 -12.215 -6.126 1.150 1.00 0.20 H new ATOM 0 HE21 GLN A 19 -14.271 -4.195 0.665 1.00 0.24 H new ATOM 0 HE22 GLN A 19 -14.738 -3.560 2.246 1.00 0.24 H new ATOM 269 N ARG A 20 -7.733 -6.334 2.114 1.00 0.18 N ATOM 270 CA ARG A 20 -6.320 -6.394 2.478 1.00 0.22 C ATOM 271 C ARG A 20 -5.545 -6.932 1.296 1.00 0.18 C ATOM 272 O ARG A 20 -4.573 -6.339 0.850 1.00 0.24 O ATOM 273 CB ARG A 20 -6.068 -7.326 3.670 1.00 0.38 C ATOM 274 CG ARG A 20 -7.135 -7.261 4.735 1.00 0.64 C ATOM 275 CD ARG A 20 -6.859 -8.220 5.880 1.00 0.46 C ATOM 276 NE ARG A 20 -5.698 -7.831 6.683 1.00 0.96 N ATOM 277 CZ ARG A 20 -5.066 -8.661 7.519 1.00 1.11 C ATOM 278 NH1 ARG A 20 -5.446 -9.927 7.613 1.00 0.94 N ATOM 279 NH2 ARG A 20 -4.053 -8.231 8.261 1.00 1.77 N ATOM 0 H ARG A 20 -8.351 -6.886 2.709 1.00 0.18 H new ATOM 0 HA ARG A 20 -6.003 -5.389 2.755 1.00 0.22 H new ATOM 0 HB2 ARG A 20 -5.993 -8.351 3.307 1.00 0.38 H new ATOM 0 HB3 ARG A 20 -5.106 -7.075 4.118 1.00 0.38 H new ATOM 0 HG2 ARG A 20 -7.199 -6.244 5.122 1.00 0.64 H new ATOM 0 HG3 ARG A 20 -8.103 -7.495 4.292 1.00 0.64 H new ATOM 0 HD2 ARG A 20 -7.738 -8.273 6.523 1.00 0.46 H new ATOM 0 HD3 ARG A 20 -6.698 -9.220 5.478 1.00 0.46 H new ATOM 0 HE ARG A 20 -5.353 -6.875 6.600 1.00 0.96 H new ATOM 0 HH11 ARG A 20 -6.222 -10.270 7.047 1.00 0.94 H new ATOM 0 HH12 ARG A 20 -4.962 -10.559 8.251 1.00 0.94 H new ATOM 0 HH21 ARG A 20 -3.750 -7.259 8.196 1.00 1.77 H new ATOM 0 HH22 ARG A 20 -3.577 -8.872 8.896 1.00 1.77 H new ATOM 293 N ALA A 21 -6.040 -8.046 0.775 1.00 0.19 N ATOM 294 CA ALA A 21 -5.358 -8.804 -0.270 1.00 0.19 C ATOM 295 C ALA A 21 -5.138 -7.994 -1.542 1.00 0.16 C ATOM 296 O ALA A 21 -4.055 -8.029 -2.127 1.00 0.19 O ATOM 297 CB ALA A 21 -6.146 -10.065 -0.586 1.00 0.21 C ATOM 0 H ALA A 21 -6.929 -8.453 1.065 1.00 0.19 H new ATOM 0 HA ALA A 21 -4.371 -9.063 0.113 1.00 0.19 H new ATOM 0 HB1 ALA A 21 -5.634 -10.628 -1.366 1.00 0.21 H new ATOM 0 HB2 ALA A 21 -6.226 -10.679 0.311 1.00 0.21 H new ATOM 0 HB3 ALA A 21 -7.144 -9.794 -0.930 1.00 0.21 H new ATOM 303 N VAL A 22 -6.157 -7.262 -1.959 1.00 0.12 N ATOM 304 CA VAL A 22 -6.111 -6.552 -3.230 1.00 0.12 C ATOM 305 C VAL A 22 -5.083 -5.428 -3.232 1.00 0.08 C ATOM 306 O VAL A 22 -4.363 -5.253 -4.212 1.00 0.10 O ATOM 307 CB VAL A 22 -7.495 -6.002 -3.640 1.00 0.15 C ATOM 308 CG1 VAL A 22 -8.426 -7.141 -4.015 1.00 0.19 C ATOM 309 CG2 VAL A 22 -8.103 -5.175 -2.519 1.00 0.16 C ATOM 0 H VAL A 22 -7.026 -7.143 -1.438 1.00 0.12 H new ATOM 0 HA VAL A 22 -5.803 -7.292 -3.969 1.00 0.12 H new ATOM 0 HB VAL A 22 -7.360 -5.356 -4.508 1.00 0.15 H new ATOM 0 HG11 VAL A 22 -9.397 -6.738 -4.302 1.00 0.19 H new ATOM 0 HG12 VAL A 22 -8.003 -7.697 -4.852 1.00 0.19 H new ATOM 0 HG13 VAL A 22 -8.548 -7.808 -3.161 1.00 0.19 H new ATOM 0 HG21 VAL A 22 -9.077 -4.799 -2.832 1.00 0.16 H new ATOM 0 HG22 VAL A 22 -8.222 -5.797 -1.632 1.00 0.16 H new ATOM 0 HG23 VAL A 22 -7.447 -4.336 -2.289 1.00 0.16 H new ATOM 319 N THR A 23 -4.990 -4.657 -2.160 1.00 0.06 N ATOM 320 CA THR A 23 -3.959 -3.642 -2.116 1.00 0.04 C ATOM 321 C THR A 23 -2.721 -4.124 -1.406 1.00 0.05 C ATOM 322 O THR A 23 -1.715 -3.457 -1.435 1.00 0.11 O ATOM 323 CB THR A 23 -4.417 -2.302 -1.551 1.00 0.06 C ATOM 324 OG1 THR A 23 -3.309 -1.405 -1.449 1.00 0.09 O ATOM 325 CG2 THR A 23 -5.090 -2.442 -0.206 1.00 0.05 C ATOM 0 H THR A 23 -5.593 -4.712 -1.339 1.00 0.06 H new ATOM 0 HA THR A 23 -3.713 -3.459 -3.162 1.00 0.04 H new ATOM 0 HB THR A 23 -5.155 -1.899 -2.244 1.00 0.06 H new ATOM 0 HG1 THR A 23 -2.472 -1.914 -1.482 1.00 0.09 H new ATOM 0 HG21 THR A 23 -5.397 -1.459 0.151 1.00 0.05 H new ATOM 0 HG22 THR A 23 -5.967 -3.083 -0.303 1.00 0.05 H new ATOM 0 HG23 THR A 23 -4.393 -2.885 0.505 1.00 0.05 H new ATOM 333 N ARG A 24 -2.768 -5.300 -0.802 1.00 0.04 N ATOM 334 CA ARG A 24 -1.535 -5.975 -0.408 1.00 0.05 C ATOM 335 C ARG A 24 -0.792 -6.313 -1.680 1.00 0.08 C ATOM 336 O ARG A 24 0.406 -6.577 -1.690 1.00 0.17 O ATOM 337 CB ARG A 24 -1.842 -7.242 0.389 1.00 0.06 C ATOM 338 CG ARG A 24 -0.620 -8.070 0.725 1.00 0.17 C ATOM 339 CD ARG A 24 -0.966 -9.544 0.809 1.00 0.27 C ATOM 340 NE ARG A 24 0.196 -10.367 1.134 1.00 1.17 N ATOM 341 CZ ARG A 24 0.181 -11.696 1.169 1.00 1.52 C ATOM 342 NH1 ARG A 24 -0.938 -12.361 0.922 1.00 1.37 N ATOM 343 NH2 ARG A 24 1.291 -12.364 1.457 1.00 2.38 N ATOM 0 H ARG A 24 -3.627 -5.802 -0.576 1.00 0.04 H new ATOM 0 HA ARG A 24 -0.932 -5.333 0.234 1.00 0.05 H new ATOM 0 HB2 ARG A 24 -2.345 -6.963 1.315 1.00 0.06 H new ATOM 0 HB3 ARG A 24 -2.539 -7.857 -0.180 1.00 0.06 H new ATOM 0 HG2 ARG A 24 0.147 -7.916 -0.034 1.00 0.17 H new ATOM 0 HG3 ARG A 24 -0.201 -7.737 1.674 1.00 0.17 H new ATOM 0 HD2 ARG A 24 -1.737 -9.692 1.566 1.00 0.27 H new ATOM 0 HD3 ARG A 24 -1.386 -9.871 -0.142 1.00 0.27 H new ATOM 0 HE ARG A 24 1.073 -9.893 1.347 1.00 1.17 H new ATOM 0 HH11 ARG A 24 -1.795 -11.853 0.703 1.00 1.37 H new ATOM 0 HH12 ARG A 24 -0.942 -13.381 0.951 1.00 1.37 H new ATOM 0 HH21 ARG A 24 2.155 -11.858 1.651 1.00 2.38 H new ATOM 0 HH22 ARG A 24 1.280 -13.384 1.484 1.00 2.38 H new ATOM 357 N LYS A 25 -1.550 -6.251 -2.757 1.00 0.05 N ATOM 358 CA LYS A 25 -1.069 -6.456 -4.080 1.00 0.08 C ATOM 359 C LYS A 25 -0.834 -5.088 -4.743 1.00 0.07 C ATOM 360 O LYS A 25 0.085 -4.929 -5.545 1.00 0.11 O ATOM 361 CB LYS A 25 -2.121 -7.298 -4.812 1.00 0.12 C ATOM 362 CG LYS A 25 -2.116 -7.177 -6.316 1.00 0.22 C ATOM 363 CD LYS A 25 -0.814 -7.671 -6.927 1.00 0.50 C ATOM 364 CE LYS A 25 -0.880 -7.688 -8.444 1.00 0.68 C ATOM 365 NZ LYS A 25 -0.993 -6.322 -9.017 1.00 1.33 N ATOM 0 H LYS A 25 -2.549 -6.049 -2.718 1.00 0.05 H new ATOM 0 HA LYS A 25 -0.117 -6.985 -4.104 1.00 0.08 H new ATOM 0 HB2 LYS A 25 -1.971 -8.345 -4.548 1.00 0.12 H new ATOM 0 HB3 LYS A 25 -3.108 -7.015 -4.445 1.00 0.12 H new ATOM 0 HG2 LYS A 25 -2.948 -7.748 -6.728 1.00 0.22 H new ATOM 0 HG3 LYS A 25 -2.275 -6.136 -6.596 1.00 0.22 H new ATOM 0 HD2 LYS A 25 0.006 -7.029 -6.605 1.00 0.50 H new ATOM 0 HD3 LYS A 25 -0.597 -8.674 -6.560 1.00 0.50 H new ATOM 0 HE2 LYS A 25 0.013 -8.173 -8.839 1.00 0.68 H new ATOM 0 HE3 LYS A 25 -1.735 -8.285 -8.762 1.00 0.68 H new ATOM 0 HZ1 LYS A 25 -0.967 -6.378 -10.055 1.00 1.33 H new ATOM 0 HZ2 LYS A 25 -1.891 -5.892 -8.716 1.00 1.33 H new ATOM 0 HZ3 LYS A 25 -0.200 -5.738 -8.682 1.00 1.33 H new ATOM 379 N LEU A 26 -1.660 -4.088 -4.390 1.00 0.04 N ATOM 380 CA LEU A 26 -1.495 -2.730 -4.914 1.00 0.04 C ATOM 381 C LEU A 26 -0.301 -2.013 -4.282 1.00 0.04 C ATOM 382 O LEU A 26 0.564 -1.534 -5.006 1.00 0.04 O ATOM 383 CB LEU A 26 -2.797 -1.931 -4.732 1.00 0.04 C ATOM 384 CG LEU A 26 -2.775 -0.454 -5.135 1.00 0.04 C ATOM 385 CD1 LEU A 26 -2.226 0.377 -3.993 1.00 0.05 C ATOM 386 CD2 LEU A 26 -1.986 -0.237 -6.415 1.00 0.04 C ATOM 0 H LEU A 26 -2.444 -4.198 -3.747 1.00 0.04 H new ATOM 0 HA LEU A 26 -1.281 -2.803 -5.980 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -3.580 -2.426 -5.306 1.00 0.04 H new ATOM 0 HB3 LEU A 26 -3.086 -1.990 -3.683 1.00 0.04 H new ATOM 0 HG LEU A 26 -3.796 -0.132 -5.340 1.00 0.04 H new ATOM 0 HD11 LEU A 26 -2.211 1.428 -4.282 1.00 0.05 H new ATOM 0 HD12 LEU A 26 -2.859 0.251 -3.114 1.00 0.05 H new ATOM 0 HD13 LEU A 26 -1.212 0.051 -3.760 1.00 0.05 H new ATOM 0 HD21 LEU A 26 -1.992 0.823 -6.671 1.00 0.04 H new ATOM 0 HD22 LEU A 26 -0.958 -0.570 -6.270 1.00 0.04 H new ATOM 0 HD23 LEU A 26 -2.441 -0.808 -7.224 1.00 0.04 H new ATOM 398 N VAL A 27 -0.244 -1.927 -2.946 1.00 0.04 N ATOM 399 CA VAL A 27 0.880 -1.255 -2.285 1.00 0.04 C ATOM 400 C VAL A 27 2.180 -1.899 -2.738 1.00 0.05 C ATOM 401 O VAL A 27 3.199 -1.240 -2.935 1.00 0.05 O ATOM 402 CB VAL A 27 0.795 -1.291 -0.733 1.00 0.05 C ATOM 403 CG1 VAL A 27 0.621 -2.702 -0.220 1.00 0.07 C ATOM 404 CG2 VAL A 27 2.041 -0.682 -0.112 1.00 0.05 C ATOM 0 H VAL A 27 -0.948 -2.306 -2.313 1.00 0.04 H new ATOM 0 HA VAL A 27 0.840 -0.205 -2.575 1.00 0.04 H new ATOM 0 HB VAL A 27 -0.078 -0.705 -0.445 1.00 0.05 H new ATOM 0 HG11 VAL A 27 0.565 -2.689 0.869 1.00 0.07 H new ATOM 0 HG12 VAL A 27 -0.298 -3.126 -0.625 1.00 0.07 H new ATOM 0 HG13 VAL A 27 1.470 -3.310 -0.533 1.00 0.07 H new ATOM 0 HG21 VAL A 27 1.961 -0.717 0.974 1.00 0.05 H new ATOM 0 HG22 VAL A 27 2.918 -1.246 -0.429 1.00 0.05 H new ATOM 0 HG23 VAL A 27 2.139 0.354 -0.435 1.00 0.05 H new ATOM 414 N LEU A 28 2.088 -3.198 -2.934 1.00 0.05 N ATOM 415 CA LEU A 28 3.168 -3.999 -3.446 1.00 0.05 C ATOM 416 C LEU A 28 3.560 -3.509 -4.830 1.00 0.05 C ATOM 417 O LEU A 28 4.720 -3.224 -5.103 1.00 0.06 O ATOM 418 CB LEU A 28 2.690 -5.448 -3.507 1.00 0.06 C ATOM 419 CG LEU A 28 3.721 -6.519 -3.191 1.00 0.06 C ATOM 420 CD1 LEU A 28 4.460 -6.168 -1.922 1.00 0.07 C ATOM 421 CD2 LEU A 28 3.026 -7.862 -3.042 1.00 0.06 C ATOM 0 H LEU A 28 1.242 -3.732 -2.736 1.00 0.05 H new ATOM 0 HA LEU A 28 4.043 -3.923 -2.800 1.00 0.05 H new ATOM 0 HB2 LEU A 28 1.857 -5.561 -2.813 1.00 0.06 H new ATOM 0 HB3 LEU A 28 2.299 -5.636 -4.507 1.00 0.06 H new ATOM 0 HG LEU A 28 4.442 -6.578 -4.006 1.00 0.06 H new ATOM 0 HD11 LEU A 28 5.196 -6.941 -1.704 1.00 0.07 H new ATOM 0 HD12 LEU A 28 4.966 -5.211 -2.048 1.00 0.07 H new ATOM 0 HD13 LEU A 28 3.752 -6.098 -1.096 1.00 0.07 H new ATOM 0 HD21 LEU A 28 3.765 -8.631 -2.815 1.00 0.06 H new ATOM 0 HD22 LEU A 28 2.299 -7.807 -2.232 1.00 0.06 H new ATOM 0 HD23 LEU A 28 2.515 -8.112 -3.972 1.00 0.06 H new ATOM 433 N ASP A 29 2.558 -3.360 -5.674 1.00 0.04 N ATOM 434 CA ASP A 29 2.747 -2.958 -7.063 1.00 0.05 C ATOM 435 C ASP A 29 3.353 -1.570 -7.123 1.00 0.03 C ATOM 436 O ASP A 29 4.248 -1.288 -7.920 1.00 0.04 O ATOM 437 CB ASP A 29 1.402 -2.942 -7.778 1.00 0.07 C ATOM 438 CG ASP A 29 1.528 -2.702 -9.267 1.00 0.16 C ATOM 439 OD1 ASP A 29 1.713 -3.681 -10.017 1.00 0.31 O ATOM 440 OD2 ASP A 29 1.453 -1.532 -9.697 1.00 0.29 O ATOM 0 H ASP A 29 1.583 -3.514 -5.419 1.00 0.04 H new ATOM 0 HA ASP A 29 3.416 -3.669 -7.548 1.00 0.05 H new ATOM 0 HB2 ASP A 29 0.896 -3.893 -7.610 1.00 0.07 H new ATOM 0 HB3 ASP A 29 0.774 -2.165 -7.342 1.00 0.07 H new ATOM 445 N GLN A 30 2.835 -0.703 -6.279 1.00 0.03 N ATOM 446 CA GLN A 30 3.319 0.651 -6.171 1.00 0.03 C ATOM 447 C GLN A 30 4.758 0.675 -5.720 1.00 0.03 C ATOM 448 O GLN A 30 5.594 1.341 -6.321 1.00 0.04 O ATOM 449 CB GLN A 30 2.471 1.398 -5.175 1.00 0.03 C ATOM 450 CG GLN A 30 0.991 1.373 -5.502 1.00 0.04 C ATOM 451 CD GLN A 30 0.695 1.858 -6.908 1.00 0.05 C ATOM 452 OE1 GLN A 30 0.489 3.047 -7.139 1.00 0.07 O ATOM 453 NE2 GLN A 30 0.679 0.936 -7.857 1.00 0.06 N ATOM 0 H GLN A 30 2.064 -0.921 -5.648 1.00 0.03 H new ATOM 0 HA GLN A 30 3.258 1.124 -7.151 1.00 0.03 H new ATOM 0 HB2 GLN A 30 2.624 0.968 -4.185 1.00 0.03 H new ATOM 0 HB3 GLN A 30 2.807 2.434 -5.128 1.00 0.03 H new ATOM 0 HG2 GLN A 30 0.614 0.357 -5.386 1.00 0.04 H new ATOM 0 HG3 GLN A 30 0.454 1.996 -4.786 1.00 0.04 H new ATOM 0 HE21 GLN A 30 0.855 -0.041 -7.622 1.00 0.06 H new ATOM 0 HE22 GLN A 30 0.490 1.202 -8.823 1.00 0.06 H new ATOM 462 N ALA A 31 5.032 -0.077 -4.669 1.00 0.02 N ATOM 463 CA ALA A 31 6.373 -0.179 -4.105 1.00 0.03 C ATOM 464 C ALA A 31 7.319 -0.721 -5.145 1.00 0.03 C ATOM 465 O ALA A 31 8.502 -0.389 -5.181 1.00 0.04 O ATOM 466 CB ALA A 31 6.347 -1.091 -2.892 1.00 0.03 C ATOM 0 H ALA A 31 4.333 -0.636 -4.180 1.00 0.02 H new ATOM 0 HA ALA A 31 6.716 0.809 -3.797 1.00 0.03 H new ATOM 0 HB1 ALA A 31 7.350 -1.166 -2.472 1.00 0.03 H new ATOM 0 HB2 ALA A 31 5.669 -0.681 -2.143 1.00 0.03 H new ATOM 0 HB3 ALA A 31 6.003 -2.082 -3.189 1.00 0.03 H new ATOM 472 N ALA A 32 6.759 -1.533 -6.007 1.00 0.03 N ATOM 473 CA ALA A 32 7.484 -2.124 -7.092 1.00 0.04 C ATOM 474 C ALA A 32 7.848 -1.052 -8.095 1.00 0.05 C ATOM 475 O ALA A 32 8.990 -0.962 -8.532 1.00 0.07 O ATOM 476 CB ALA A 32 6.617 -3.200 -7.721 1.00 0.05 C ATOM 0 H ALA A 32 5.776 -1.802 -5.970 1.00 0.03 H new ATOM 0 HA ALA A 32 8.409 -2.580 -6.738 1.00 0.04 H new ATOM 0 HB1 ALA A 32 7.154 -3.661 -8.550 1.00 0.05 H new ATOM 0 HB2 ALA A 32 6.380 -3.959 -6.975 1.00 0.05 H new ATOM 0 HB3 ALA A 32 5.694 -2.754 -8.090 1.00 0.05 H new ATOM 482 N SER A 33 6.882 -0.209 -8.405 1.00 0.05 N ATOM 483 CA SER A 33 7.086 0.882 -9.339 1.00 0.07 C ATOM 484 C SER A 33 8.180 1.810 -8.822 1.00 0.06 C ATOM 485 O SER A 33 8.987 2.334 -9.589 1.00 0.08 O ATOM 486 CB SER A 33 5.770 1.642 -9.514 1.00 0.10 C ATOM 487 OG SER A 33 5.948 2.842 -10.247 1.00 0.69 O ATOM 0 H SER A 33 5.939 -0.260 -8.019 1.00 0.05 H new ATOM 0 HA SER A 33 7.401 0.489 -10.305 1.00 0.07 H new ATOM 0 HB2 SER A 33 5.049 1.006 -10.027 1.00 0.10 H new ATOM 0 HB3 SER A 33 5.351 1.873 -8.535 1.00 0.10 H new ATOM 0 HG SER A 33 5.086 3.299 -10.340 1.00 0.69 H new ATOM 493 N VAL A 34 8.196 1.994 -7.510 1.00 0.04 N ATOM 494 CA VAL A 34 9.182 2.828 -6.855 1.00 0.04 C ATOM 495 C VAL A 34 10.551 2.233 -7.005 1.00 0.05 C ATOM 496 O VAL A 34 11.469 2.831 -7.569 1.00 0.07 O ATOM 497 CB VAL A 34 8.916 2.912 -5.353 1.00 0.03 C ATOM 498 CG1 VAL A 34 9.790 3.961 -4.711 1.00 0.04 C ATOM 499 CG2 VAL A 34 7.473 3.184 -5.082 1.00 0.04 C ATOM 0 H VAL A 34 7.524 1.567 -6.873 1.00 0.04 H new ATOM 0 HA VAL A 34 9.120 3.813 -7.318 1.00 0.04 H new ATOM 0 HB VAL A 34 9.166 1.947 -4.912 1.00 0.03 H new ATOM 0 HG11 VAL A 34 9.583 4.003 -3.642 1.00 0.04 H new ATOM 0 HG12 VAL A 34 10.838 3.707 -4.868 1.00 0.04 H new ATOM 0 HG13 VAL A 34 9.581 4.932 -5.159 1.00 0.04 H new ATOM 0 HG21 VAL A 34 7.309 3.239 -4.006 1.00 0.04 H new ATOM 0 HG22 VAL A 34 7.189 4.131 -5.541 1.00 0.04 H new ATOM 0 HG23 VAL A 34 6.866 2.381 -5.501 1.00 0.04 H new ATOM 509 N LEU A 35 10.653 1.032 -6.477 1.00 0.04 N ATOM 510 CA LEU A 35 11.908 0.345 -6.312 1.00 0.06 C ATOM 511 C LEU A 35 12.605 0.020 -7.628 1.00 0.08 C ATOM 512 O LEU A 35 13.831 -0.060 -7.677 1.00 0.12 O ATOM 513 CB LEU A 35 11.635 -0.918 -5.525 1.00 0.05 C ATOM 514 CG LEU A 35 11.975 -0.874 -4.037 1.00 0.06 C ATOM 515 CD1 LEU A 35 11.957 0.546 -3.485 1.00 0.06 C ATOM 516 CD2 LEU A 35 10.968 -1.723 -3.308 1.00 0.06 C ATOM 0 H LEU A 35 9.849 0.499 -6.146 1.00 0.04 H new ATOM 0 HA LEU A 35 12.595 1.005 -5.783 1.00 0.06 H new ATOM 0 HB2 LEU A 35 10.578 -1.163 -5.627 1.00 0.05 H new ATOM 0 HB3 LEU A 35 12.197 -1.733 -5.981 1.00 0.05 H new ATOM 0 HG LEU A 35 12.987 -1.254 -3.894 1.00 0.06 H new ATOM 0 HD11 LEU A 35 12.205 0.527 -2.424 1.00 0.06 H new ATOM 0 HD12 LEU A 35 12.689 1.153 -4.018 1.00 0.06 H new ATOM 0 HD13 LEU A 35 10.964 0.976 -3.618 1.00 0.06 H new ATOM 0 HD21 LEU A 35 11.186 -1.710 -2.240 1.00 0.06 H new ATOM 0 HD22 LEU A 35 9.967 -1.327 -3.478 1.00 0.06 H new ATOM 0 HD23 LEU A 35 11.021 -2.747 -3.677 1.00 0.06 H new ATOM 528 N GLY A 36 11.839 -0.177 -8.688 1.00 0.08 N ATOM 529 CA GLY A 36 12.448 -0.497 -9.961 1.00 0.11 C ATOM 530 C GLY A 36 11.851 -1.726 -10.590 1.00 0.13 C ATOM 531 O GLY A 36 12.372 -2.260 -11.569 1.00 0.17 O ATOM 0 H GLY A 36 10.820 -0.122 -8.692 1.00 0.08 H new ATOM 0 HA2 GLY A 36 12.331 0.348 -10.639 1.00 0.11 H new ATOM 0 HA3 GLY A 36 13.518 -0.647 -9.821 1.00 0.11 H new ATOM 535 N TYR A 37 10.749 -2.163 -10.029 1.00 0.11 N ATOM 536 CA TYR A 37 10.143 -3.424 -10.394 1.00 0.14 C ATOM 537 C TYR A 37 8.990 -3.197 -11.355 1.00 0.17 C ATOM 538 O TYR A 37 8.551 -2.063 -11.553 1.00 0.24 O ATOM 539 CB TYR A 37 9.639 -4.118 -9.133 1.00 0.11 C ATOM 540 CG TYR A 37 10.635 -4.141 -7.998 1.00 0.10 C ATOM 541 CD1 TYR A 37 10.229 -4.229 -6.673 1.00 0.09 C ATOM 542 CD2 TYR A 37 11.987 -4.077 -8.263 1.00 0.12 C ATOM 543 CE1 TYR A 37 11.146 -4.250 -5.647 1.00 0.10 C ATOM 544 CE2 TYR A 37 12.913 -4.094 -7.250 1.00 0.13 C ATOM 545 CZ TYR A 37 12.438 -4.191 -5.890 1.00 0.12 C ATOM 546 OH TYR A 37 13.420 -4.201 -4.918 1.00 0.15 O ATOM 0 H TYR A 37 10.244 -1.653 -9.304 1.00 0.11 H new ATOM 0 HA TYR A 37 10.885 -4.051 -10.888 1.00 0.14 H new ATOM 0 HB2 TYR A 37 8.731 -3.618 -8.795 1.00 0.11 H new ATOM 0 HB3 TYR A 37 9.364 -5.143 -9.381 1.00 0.11 H new ATOM 0 HD1 TYR A 37 9.175 -4.282 -6.444 1.00 0.09 H new ATOM 0 HD2 TYR A 37 12.324 -4.012 -9.287 1.00 0.12 H new ATOM 0 HE1 TYR A 37 10.800 -4.316 -4.626 1.00 0.10 H new ATOM 0 HE2 TYR A 37 13.970 -4.036 -7.465 1.00 0.13 H new ATOM 0 HH TYR A 37 14.302 -4.150 -5.343 1.00 0.15 H new ATOM 556 N ALA A 38 8.495 -4.272 -11.942 1.00 0.21 N ATOM 557 CA ALA A 38 7.403 -4.173 -12.896 1.00 0.24 C ATOM 558 C ALA A 38 6.327 -5.208 -12.616 1.00 0.23 C ATOM 559 O ALA A 38 5.278 -5.215 -13.260 1.00 0.26 O ATOM 560 CB ALA A 38 7.930 -4.330 -14.312 1.00 0.33 C ATOM 0 H ALA A 38 8.830 -5.221 -11.776 1.00 0.21 H new ATOM 0 HA ALA A 38 6.952 -3.186 -12.790 1.00 0.24 H new ATOM 0 HB1 ALA A 38 7.103 -4.254 -15.018 1.00 0.33 H new ATOM 0 HB2 ALA A 38 8.657 -3.545 -14.519 1.00 0.33 H new ATOM 0 HB3 ALA A 38 8.408 -5.304 -14.416 1.00 0.33 H new ATOM 566 N SER A 39 6.586 -6.078 -11.654 1.00 0.21 N ATOM 567 CA SER A 39 5.642 -7.119 -11.301 1.00 0.23 C ATOM 568 C SER A 39 5.923 -7.607 -9.882 1.00 0.20 C ATOM 569 O SER A 39 5.744 -8.783 -9.565 1.00 0.25 O ATOM 570 CB SER A 39 5.735 -8.264 -12.314 1.00 0.32 C ATOM 571 OG SER A 39 4.756 -9.261 -12.074 1.00 1.15 O ATOM 0 H SER A 39 7.445 -6.082 -11.104 1.00 0.21 H new ATOM 0 HA SER A 39 4.627 -6.724 -11.329 1.00 0.23 H new ATOM 0 HB2 SER A 39 5.611 -7.868 -13.322 1.00 0.32 H new ATOM 0 HB3 SER A 39 6.728 -8.711 -12.267 1.00 0.32 H new ATOM 0 HG SER A 39 4.720 -9.460 -11.115 1.00 1.15 H new ATOM 577 N THR A 40 6.368 -6.677 -9.034 1.00 0.14 N ATOM 578 CA THR A 40 6.677 -6.957 -7.628 1.00 0.13 C ATOM 579 C THR A 40 7.597 -8.167 -7.479 1.00 0.16 C ATOM 580 O THR A 40 7.451 -8.968 -6.559 1.00 0.22 O ATOM 581 CB THR A 40 5.387 -7.156 -6.796 1.00 0.14 C ATOM 582 OG1 THR A 40 4.621 -8.267 -7.285 1.00 0.18 O ATOM 583 CG2 THR A 40 4.540 -5.898 -6.850 1.00 0.11 C ATOM 0 H THR A 40 6.525 -5.706 -9.303 1.00 0.14 H new ATOM 0 HA THR A 40 7.205 -6.085 -7.241 1.00 0.13 H new ATOM 0 HB THR A 40 5.678 -7.363 -5.766 1.00 0.14 H new ATOM 0 HG1 THR A 40 5.160 -8.780 -7.923 1.00 0.18 H new ATOM 0 HG21 THR A 40 3.634 -6.044 -6.263 1.00 0.11 H new ATOM 0 HG22 THR A 40 5.106 -5.061 -6.442 1.00 0.11 H new ATOM 0 HG23 THR A 40 4.271 -5.684 -7.885 1.00 0.11 H new ATOM 591 N GLU A 41 8.556 -8.270 -8.388 1.00 0.21 N ATOM 592 CA GLU A 41 9.443 -9.423 -8.456 1.00 0.26 C ATOM 593 C GLU A 41 10.368 -9.533 -7.242 1.00 0.25 C ATOM 594 O GLU A 41 10.735 -10.633 -6.841 1.00 0.40 O ATOM 595 CB GLU A 41 10.271 -9.377 -9.746 1.00 0.37 C ATOM 596 CG GLU A 41 10.933 -8.036 -10.020 1.00 0.47 C ATOM 597 CD GLU A 41 10.093 -7.159 -10.927 1.00 1.06 C ATOM 598 OE1 GLU A 41 9.050 -6.653 -10.471 1.00 1.37 O ATOM 599 OE2 GLU A 41 10.478 -6.957 -12.095 1.00 1.58 O ATOM 0 H GLU A 41 8.741 -7.560 -9.097 1.00 0.21 H new ATOM 0 HA GLU A 41 8.810 -10.310 -8.455 1.00 0.26 H new ATOM 0 HB2 GLU A 41 11.042 -10.146 -9.696 1.00 0.37 H new ATOM 0 HB3 GLU A 41 9.625 -9.628 -10.587 1.00 0.37 H new ATOM 0 HG2 GLU A 41 11.107 -7.519 -9.076 1.00 0.47 H new ATOM 0 HG3 GLU A 41 11.908 -8.201 -10.478 1.00 0.47 H new ATOM 606 N SER A 42 10.753 -8.405 -6.662 1.00 0.27 N ATOM 607 CA SER A 42 11.686 -8.429 -5.539 1.00 0.32 C ATOM 608 C SER A 42 11.109 -7.742 -4.307 1.00 0.28 C ATOM 609 O SER A 42 11.775 -6.932 -3.666 1.00 0.41 O ATOM 610 CB SER A 42 13.002 -7.769 -5.945 1.00 0.45 C ATOM 611 OG SER A 42 13.491 -8.320 -7.156 1.00 1.23 O ATOM 0 H SER A 42 10.441 -7.475 -6.943 1.00 0.27 H new ATOM 0 HA SER A 42 11.867 -9.471 -5.276 1.00 0.32 H new ATOM 0 HB2 SER A 42 12.854 -6.696 -6.063 1.00 0.45 H new ATOM 0 HB3 SER A 42 13.740 -7.904 -5.155 1.00 0.45 H new ATOM 0 HG SER A 42 14.333 -7.882 -7.398 1.00 1.23 H new ATOM 617 N LEU A 43 9.862 -8.046 -3.997 1.00 0.16 N ATOM 618 CA LEU A 43 9.228 -7.512 -2.810 1.00 0.12 C ATOM 619 C LEU A 43 8.821 -8.592 -1.830 1.00 0.13 C ATOM 620 O LEU A 43 8.955 -9.788 -2.097 1.00 0.19 O ATOM 621 CB LEU A 43 8.009 -6.714 -3.220 1.00 0.09 C ATOM 622 CG LEU A 43 8.338 -5.443 -3.975 1.00 0.08 C ATOM 623 CD1 LEU A 43 7.103 -4.877 -4.614 1.00 0.08 C ATOM 624 CD2 LEU A 43 8.958 -4.438 -3.036 1.00 0.10 C ATOM 0 H LEU A 43 9.269 -8.661 -4.553 1.00 0.16 H new ATOM 0 HA LEU A 43 9.955 -6.878 -2.303 1.00 0.12 H new ATOM 0 HB2 LEU A 43 7.369 -7.340 -3.842 1.00 0.09 H new ATOM 0 HB3 LEU A 43 7.436 -6.458 -2.328 1.00 0.09 H new ATOM 0 HG LEU A 43 9.052 -5.675 -4.765 1.00 0.08 H new ATOM 0 HD11 LEU A 43 7.358 -3.964 -5.152 1.00 0.08 H new ATOM 0 HD12 LEU A 43 6.687 -5.605 -5.311 1.00 0.08 H new ATOM 0 HD13 LEU A 43 6.366 -4.650 -3.844 1.00 0.08 H new ATOM 0 HD21 LEU A 43 9.193 -3.525 -3.584 1.00 0.10 H new ATOM 0 HD22 LEU A 43 8.257 -4.209 -2.233 1.00 0.10 H new ATOM 0 HD23 LEU A 43 9.873 -4.852 -2.612 1.00 0.10 H new ATOM 636 N ASP A 44 8.333 -8.142 -0.688 1.00 0.10 N ATOM 637 CA ASP A 44 7.764 -9.010 0.319 1.00 0.12 C ATOM 638 C ASP A 44 6.638 -8.263 1.006 1.00 0.12 C ATOM 639 O ASP A 44 6.667 -7.036 1.094 1.00 0.19 O ATOM 640 CB ASP A 44 8.802 -9.405 1.369 1.00 0.14 C ATOM 641 CG ASP A 44 8.507 -10.753 1.994 1.00 0.19 C ATOM 642 OD1 ASP A 44 9.400 -11.626 1.990 1.00 0.35 O ATOM 643 OD2 ASP A 44 7.378 -10.947 2.495 1.00 0.29 O ATOM 0 H ASP A 44 8.322 -7.154 -0.434 1.00 0.10 H new ATOM 0 HA ASP A 44 7.405 -9.919 -0.164 1.00 0.12 H new ATOM 0 HB2 ASP A 44 9.790 -9.429 0.908 1.00 0.14 H new ATOM 0 HB3 ASP A 44 8.833 -8.645 2.149 1.00 0.14 H new ATOM 648 N THR A 45 5.649 -8.989 1.478 1.00 0.09 N ATOM 649 CA THR A 45 4.572 -8.383 2.231 1.00 0.08 C ATOM 650 C THR A 45 4.740 -8.670 3.711 1.00 0.08 C ATOM 651 O THR A 45 4.024 -8.126 4.546 1.00 0.11 O ATOM 652 CB THR A 45 3.199 -8.884 1.765 1.00 0.09 C ATOM 653 OG1 THR A 45 3.218 -10.306 1.597 1.00 0.15 O ATOM 654 CG2 THR A 45 2.798 -8.222 0.466 1.00 0.09 C ATOM 0 H THR A 45 5.568 -9.998 1.354 1.00 0.09 H new ATOM 0 HA THR A 45 4.618 -7.308 2.057 1.00 0.08 H new ATOM 0 HB THR A 45 2.467 -8.624 2.530 1.00 0.09 H new ATOM 0 HG1 THR A 45 3.161 -10.523 0.643 1.00 0.15 H new ATOM 0 HG21 THR A 45 1.821 -8.593 0.155 1.00 0.09 H new ATOM 0 HG22 THR A 45 2.748 -7.142 0.608 1.00 0.09 H new ATOM 0 HG23 THR A 45 3.535 -8.453 -0.303 1.00 0.09 H new ATOM 662 N HIS A 46 5.696 -9.526 4.028 1.00 0.07 N ATOM 663 CA HIS A 46 5.968 -9.892 5.404 1.00 0.08 C ATOM 664 C HIS A 46 7.228 -9.191 5.894 1.00 0.08 C ATOM 665 O HIS A 46 7.620 -9.334 7.050 1.00 0.12 O ATOM 666 CB HIS A 46 6.132 -11.408 5.539 1.00 0.12 C ATOM 667 CG HIS A 46 4.887 -12.186 5.248 1.00 0.18 C ATOM 668 ND1 HIS A 46 4.280 -13.002 6.173 1.00 0.27 N ATOM 669 CD2 HIS A 46 4.150 -12.285 4.120 1.00 0.25 C ATOM 670 CE1 HIS A 46 3.224 -13.573 5.627 1.00 0.34 C ATOM 671 NE2 HIS A 46 3.120 -13.156 4.379 1.00 0.33 N ATOM 0 H HIS A 46 6.300 -9.983 3.344 1.00 0.07 H new ATOM 0 HA HIS A 46 5.122 -9.578 6.015 1.00 0.08 H new ATOM 0 HB2 HIS A 46 6.921 -11.739 4.863 1.00 0.12 H new ATOM 0 HB3 HIS A 46 6.463 -11.638 6.552 1.00 0.12 H new ATOM 0 HD2 HIS A 46 4.336 -11.774 3.187 1.00 0.25 H new ATOM 0 HE1 HIS A 46 2.557 -14.265 6.118 1.00 0.34 H new ATOM 0 HE2 HIS A 46 2.395 -13.434 3.717 1.00 0.33 H new ATOM 680 N GLU A 47 7.851 -8.426 5.006 1.00 0.08 N ATOM 681 CA GLU A 47 9.056 -7.692 5.344 1.00 0.08 C ATOM 682 C GLU A 47 8.785 -6.202 5.176 1.00 0.07 C ATOM 683 O GLU A 47 7.960 -5.801 4.351 1.00 0.07 O ATOM 684 CB GLU A 47 10.232 -8.165 4.479 1.00 0.10 C ATOM 685 CG GLU A 47 10.624 -7.221 3.357 1.00 0.12 C ATOM 686 CD GLU A 47 11.617 -7.850 2.398 1.00 0.33 C ATOM 687 OE1 GLU A 47 11.605 -7.490 1.200 1.00 0.55 O ATOM 688 OE2 GLU A 47 12.423 -8.696 2.834 1.00 0.57 O ATOM 0 H GLU A 47 7.537 -8.300 4.044 1.00 0.08 H new ATOM 0 HA GLU A 47 9.333 -7.879 6.381 1.00 0.08 H new ATOM 0 HB2 GLU A 47 11.098 -8.319 5.123 1.00 0.10 H new ATOM 0 HB3 GLU A 47 9.979 -9.133 4.047 1.00 0.10 H new ATOM 0 HG2 GLU A 47 9.731 -6.922 2.808 1.00 0.12 H new ATOM 0 HG3 GLU A 47 11.056 -6.315 3.781 1.00 0.12 H new ATOM 695 N SER A 48 9.458 -5.396 5.973 1.00 0.07 N ATOM 696 CA SER A 48 9.139 -3.983 6.072 1.00 0.07 C ATOM 697 C SER A 48 9.838 -3.187 4.977 1.00 0.06 C ATOM 698 O SER A 48 10.943 -3.527 4.566 1.00 0.09 O ATOM 699 CB SER A 48 9.551 -3.464 7.447 1.00 0.11 C ATOM 700 OG SER A 48 9.282 -4.427 8.457 1.00 0.54 O ATOM 0 H SER A 48 10.233 -5.696 6.565 1.00 0.07 H new ATOM 0 HA SER A 48 8.064 -3.858 5.943 1.00 0.07 H new ATOM 0 HB2 SER A 48 10.614 -3.222 7.445 1.00 0.11 H new ATOM 0 HB3 SER A 48 9.014 -2.541 7.667 1.00 0.11 H new ATOM 0 HG SER A 48 9.556 -4.072 9.328 1.00 0.54 H new ATOM 706 N PHE A 49 9.171 -2.120 4.524 1.00 0.05 N ATOM 707 CA PHE A 49 9.667 -1.248 3.447 1.00 0.05 C ATOM 708 C PHE A 49 11.074 -0.751 3.725 1.00 0.06 C ATOM 709 O PHE A 49 11.811 -0.398 2.806 1.00 0.06 O ATOM 710 CB PHE A 49 8.742 -0.050 3.251 1.00 0.05 C ATOM 711 CG PHE A 49 7.347 -0.412 2.855 1.00 0.03 C ATOM 712 CD1 PHE A 49 7.005 -0.505 1.522 1.00 0.04 C ATOM 713 CD2 PHE A 49 6.386 -0.686 3.810 1.00 0.04 C ATOM 714 CE1 PHE A 49 5.736 -0.863 1.147 1.00 0.05 C ATOM 715 CE2 PHE A 49 5.107 -1.040 3.438 1.00 0.05 C ATOM 716 CZ PHE A 49 4.750 -1.036 2.141 1.00 0.04 C ATOM 0 H PHE A 49 8.265 -1.833 4.895 1.00 0.05 H new ATOM 0 HA PHE A 49 9.686 -1.849 2.538 1.00 0.05 H new ATOM 0 HB2 PHE A 49 8.708 0.524 4.177 1.00 0.05 H new ATOM 0 HB3 PHE A 49 9.167 0.602 2.488 1.00 0.05 H new ATOM 0 HD1 PHE A 49 7.746 -0.293 0.765 1.00 0.04 H new ATOM 0 HD2 PHE A 49 6.640 -0.622 4.858 1.00 0.04 H new ATOM 0 HE1 PHE A 49 5.494 -1.011 0.105 1.00 0.05 H new ATOM 0 HE2 PHE A 49 4.387 -1.322 4.192 1.00 0.05 H new ATOM 0 HZ PHE A 49 3.715 -1.164 1.862 1.00 0.04 H new ATOM 726 N LYS A 50 11.407 -0.672 4.999 1.00 0.07 N ATOM 727 CA LYS A 50 12.760 -0.411 5.439 1.00 0.09 C ATOM 728 C LYS A 50 13.740 -1.312 4.702 1.00 0.09 C ATOM 729 O LYS A 50 14.732 -0.850 4.136 1.00 0.13 O ATOM 730 CB LYS A 50 12.832 -0.682 6.936 1.00 0.14 C ATOM 731 CG LYS A 50 14.042 -0.103 7.627 1.00 1.25 C ATOM 732 CD LYS A 50 14.085 1.409 7.511 1.00 2.09 C ATOM 733 CE LYS A 50 15.433 1.862 6.997 1.00 2.22 C ATOM 734 NZ LYS A 50 16.514 1.655 7.995 1.00 2.98 N ATOM 0 H LYS A 50 10.740 -0.788 5.762 1.00 0.07 H new ATOM 0 HA LYS A 50 13.026 0.625 5.227 1.00 0.09 H new ATOM 0 HB2 LYS A 50 11.935 -0.280 7.407 1.00 0.14 H new ATOM 0 HB3 LYS A 50 12.821 -1.760 7.097 1.00 0.14 H new ATOM 0 HG2 LYS A 50 14.031 -0.387 8.679 1.00 1.25 H new ATOM 0 HG3 LYS A 50 14.947 -0.527 7.192 1.00 1.25 H new ATOM 0 HD2 LYS A 50 13.299 1.751 6.838 1.00 2.09 H new ATOM 0 HD3 LYS A 50 13.890 1.860 8.484 1.00 2.09 H new ATOM 0 HE2 LYS A 50 15.674 1.316 6.085 1.00 2.22 H new ATOM 0 HE3 LYS A 50 15.383 2.918 6.733 1.00 2.22 H new ATOM 0 HZ1 LYS A 50 17.419 1.980 7.599 1.00 2.98 H new ATOM 0 HZ2 LYS A 50 16.299 2.196 8.857 1.00 2.98 H new ATOM 0 HZ3 LYS A 50 16.582 0.644 8.229 1.00 2.98 H new ATOM 748 N ASP A 51 13.427 -2.595 4.704 1.00 0.10 N ATOM 749 CA ASP A 51 14.232 -3.601 4.019 1.00 0.12 C ATOM 750 C ASP A 51 14.096 -3.467 2.503 1.00 0.12 C ATOM 751 O ASP A 51 15.037 -3.738 1.756 1.00 0.20 O ATOM 752 CB ASP A 51 13.812 -5.005 4.459 1.00 0.18 C ATOM 753 CG ASP A 51 14.778 -6.082 3.997 1.00 0.26 C ATOM 754 OD1 ASP A 51 15.461 -6.678 4.860 1.00 0.45 O ATOM 755 OD2 ASP A 51 14.859 -6.349 2.781 1.00 0.58 O ATOM 0 H ASP A 51 12.608 -2.973 5.180 1.00 0.10 H new ATOM 0 HA ASP A 51 15.276 -3.441 4.287 1.00 0.12 H new ATOM 0 HB2 ASP A 51 13.738 -5.033 5.546 1.00 0.18 H new ATOM 0 HB3 ASP A 51 12.819 -5.222 4.066 1.00 0.18 H new ATOM 760 N LEU A 52 12.928 -3.013 2.060 1.00 0.08 N ATOM 761 CA LEU A 52 12.641 -2.841 0.640 1.00 0.07 C ATOM 762 C LEU A 52 13.472 -1.705 0.076 1.00 0.08 C ATOM 763 O LEU A 52 13.667 -1.588 -1.133 1.00 0.11 O ATOM 764 CB LEU A 52 11.152 -2.558 0.427 1.00 0.06 C ATOM 765 CG LEU A 52 10.217 -3.774 0.464 1.00 0.07 C ATOM 766 CD1 LEU A 52 10.300 -4.484 1.788 1.00 0.09 C ATOM 767 CD2 LEU A 52 8.782 -3.365 0.222 1.00 0.08 C ATOM 0 H LEU A 52 12.155 -2.754 2.674 1.00 0.08 H new ATOM 0 HA LEU A 52 12.899 -3.763 0.118 1.00 0.07 H new ATOM 0 HB2 LEU A 52 10.825 -1.852 1.190 1.00 0.06 H new ATOM 0 HB3 LEU A 52 11.032 -2.063 -0.537 1.00 0.06 H new ATOM 0 HG LEU A 52 10.542 -4.448 -0.329 1.00 0.07 H new ATOM 0 HD11 LEU A 52 9.627 -5.341 1.784 1.00 0.09 H new ATOM 0 HD12 LEU A 52 11.322 -4.826 1.954 1.00 0.09 H new ATOM 0 HD13 LEU A 52 10.012 -3.800 2.586 1.00 0.09 H new ATOM 0 HD21 LEU A 52 8.142 -4.247 0.254 1.00 0.08 H new ATOM 0 HD22 LEU A 52 8.469 -2.662 0.994 1.00 0.08 H new ATOM 0 HD23 LEU A 52 8.699 -2.891 -0.756 1.00 0.08 H new ATOM 779 N GLY A 53 13.964 -0.867 0.969 1.00 0.06 N ATOM 780 CA GLY A 53 14.848 0.193 0.573 1.00 0.06 C ATOM 781 C GLY A 53 14.211 1.561 0.642 1.00 0.07 C ATOM 782 O GLY A 53 14.782 2.533 0.145 1.00 0.12 O ATOM 0 H GLY A 53 13.763 -0.906 1.968 1.00 0.06 H new ATOM 0 HA2 GLY A 53 15.731 0.178 1.213 1.00 0.06 H new ATOM 0 HA3 GLY A 53 15.190 0.010 -0.446 1.00 0.06 H new ATOM 786 N PHE A 54 13.031 1.658 1.241 1.00 0.05 N ATOM 787 CA PHE A 54 12.341 2.934 1.305 1.00 0.05 C ATOM 788 C PHE A 54 12.963 3.886 2.320 1.00 0.07 C ATOM 789 O PHE A 54 13.557 3.468 3.315 1.00 0.12 O ATOM 790 CB PHE A 54 10.853 2.727 1.573 1.00 0.04 C ATOM 791 CG PHE A 54 10.167 2.108 0.402 1.00 0.04 C ATOM 792 CD1 PHE A 54 9.597 2.904 -0.566 1.00 0.04 C ATOM 793 CD2 PHE A 54 10.124 0.738 0.248 1.00 0.05 C ATOM 794 CE1 PHE A 54 8.995 2.352 -1.670 1.00 0.06 C ATOM 795 CE2 PHE A 54 9.517 0.171 -0.848 1.00 0.06 C ATOM 796 CZ PHE A 54 8.952 0.979 -1.816 1.00 0.04 C ATOM 0 H PHE A 54 12.540 0.880 1.682 1.00 0.05 H new ATOM 0 HA PHE A 54 12.453 3.410 0.331 1.00 0.05 H new ATOM 0 HB2 PHE A 54 10.725 2.091 2.449 1.00 0.04 H new ATOM 0 HB3 PHE A 54 10.387 3.685 1.804 1.00 0.04 H new ATOM 0 HD1 PHE A 54 9.624 3.978 -0.456 1.00 0.04 H new ATOM 0 HD2 PHE A 54 10.573 0.103 0.997 1.00 0.05 H new ATOM 0 HE1 PHE A 54 8.556 2.990 -2.423 1.00 0.06 H new ATOM 0 HE2 PHE A 54 9.482 -0.903 -0.952 1.00 0.06 H new ATOM 0 HZ PHE A 54 8.479 0.540 -2.682 1.00 0.04 H new ATOM 806 N ASP A 55 12.795 5.175 2.054 1.00 0.08 N ATOM 807 CA ASP A 55 13.452 6.230 2.817 1.00 0.12 C ATOM 808 C ASP A 55 12.594 7.479 2.793 1.00 0.09 C ATOM 809 O ASP A 55 11.433 7.427 2.404 1.00 0.08 O ATOM 810 CB ASP A 55 14.797 6.576 2.188 1.00 0.22 C ATOM 811 CG ASP A 55 15.814 7.044 3.210 1.00 0.76 C ATOM 812 OD1 ASP A 55 16.501 6.184 3.804 1.00 1.08 O ATOM 813 OD2 ASP A 55 15.941 8.269 3.414 1.00 1.05 O ATOM 0 H ASP A 55 12.198 5.520 1.302 1.00 0.08 H new ATOM 0 HA ASP A 55 13.596 5.878 3.839 1.00 0.12 H new ATOM 0 HB2 ASP A 55 15.186 5.701 1.667 1.00 0.22 H new ATOM 0 HB3 ASP A 55 14.654 7.355 1.439 1.00 0.22 H new ATOM 818 N SER A 56 13.185 8.612 3.139 1.00 0.12 N ATOM 819 CA SER A 56 12.511 9.893 3.007 1.00 0.13 C ATOM 820 C SER A 56 12.622 10.371 1.554 1.00 0.12 C ATOM 821 O SER A 56 12.813 11.556 1.277 1.00 0.14 O ATOM 822 CB SER A 56 13.119 10.915 3.976 1.00 0.18 C ATOM 823 OG SER A 56 12.299 12.068 4.108 1.00 1.18 O ATOM 0 H SER A 56 14.132 8.670 3.514 1.00 0.12 H new ATOM 0 HA SER A 56 11.457 9.784 3.261 1.00 0.13 H new ATOM 0 HB2 SER A 56 13.256 10.452 4.953 1.00 0.18 H new ATOM 0 HB3 SER A 56 14.107 11.210 3.621 1.00 0.18 H new ATOM 0 HG SER A 56 12.095 12.428 3.220 1.00 1.18 H new ATOM 829 N LEU A 57 12.540 9.406 0.637 1.00 0.11 N ATOM 830 CA LEU A 57 12.531 9.646 -0.793 1.00 0.11 C ATOM 831 C LEU A 57 11.521 8.723 -1.460 1.00 0.08 C ATOM 832 O LEU A 57 10.483 9.156 -1.953 1.00 0.08 O ATOM 833 CB LEU A 57 13.906 9.350 -1.366 1.00 0.14 C ATOM 834 CG LEU A 57 15.059 10.093 -0.707 1.00 0.19 C ATOM 835 CD1 LEU A 57 16.385 9.521 -1.171 1.00 0.24 C ATOM 836 CD2 LEU A 57 14.982 11.579 -1.012 1.00 0.21 C ATOM 0 H LEU A 57 12.477 8.418 0.881 1.00 0.11 H new ATOM 0 HA LEU A 57 12.264 10.687 -0.977 1.00 0.11 H new ATOM 0 HB2 LEU A 57 14.092 8.279 -1.285 1.00 0.14 H new ATOM 0 HB3 LEU A 57 13.899 9.593 -2.429 1.00 0.14 H new ATOM 0 HG LEU A 57 14.983 9.963 0.373 1.00 0.19 H new ATOM 0 HD11 LEU A 57 17.202 10.061 -0.692 1.00 0.24 H new ATOM 0 HD12 LEU A 57 16.440 8.466 -0.902 1.00 0.24 H new ATOM 0 HD13 LEU A 57 16.467 9.624 -2.253 1.00 0.24 H new ATOM 0 HD21 LEU A 57 15.815 12.093 -0.532 1.00 0.21 H new ATOM 0 HD22 LEU A 57 15.034 11.732 -2.090 1.00 0.21 H new ATOM 0 HD23 LEU A 57 14.042 11.980 -0.633 1.00 0.21 H new ATOM 848 N THR A 58 11.834 7.436 -1.432 1.00 0.06 N ATOM 849 CA THR A 58 11.029 6.424 -2.090 1.00 0.05 C ATOM 850 C THR A 58 9.695 6.208 -1.394 1.00 0.04 C ATOM 851 O THR A 58 8.668 6.031 -2.046 1.00 0.04 O ATOM 852 CB THR A 58 11.792 5.098 -2.144 1.00 0.05 C ATOM 853 OG1 THR A 58 12.518 4.925 -0.920 1.00 0.07 O ATOM 854 CG2 THR A 58 12.748 5.068 -3.320 1.00 0.07 C ATOM 0 H THR A 58 12.654 7.066 -0.952 1.00 0.06 H new ATOM 0 HA THR A 58 10.827 6.782 -3.099 1.00 0.05 H new ATOM 0 HB THR A 58 11.077 4.285 -2.271 1.00 0.05 H new ATOM 0 HG1 THR A 58 13.359 4.456 -1.102 1.00 0.07 H new ATOM 0 HG21 THR A 58 13.277 4.115 -3.335 1.00 0.07 H new ATOM 0 HG22 THR A 58 12.188 5.186 -4.247 1.00 0.07 H new ATOM 0 HG23 THR A 58 13.468 5.881 -3.225 1.00 0.07 H new ATOM 862 N ALA A 59 9.712 6.211 -0.067 1.00 0.04 N ATOM 863 CA ALA A 59 8.491 6.083 0.706 1.00 0.04 C ATOM 864 C ALA A 59 7.510 7.163 0.316 1.00 0.04 C ATOM 865 O ALA A 59 6.309 6.957 0.342 1.00 0.05 O ATOM 866 CB ALA A 59 8.785 6.179 2.194 1.00 0.04 C ATOM 0 H ALA A 59 10.560 6.301 0.493 1.00 0.04 H new ATOM 0 HA ALA A 59 8.056 5.106 0.494 1.00 0.04 H new ATOM 0 HB1 ALA A 59 7.856 6.081 2.756 1.00 0.04 H new ATOM 0 HB2 ALA A 59 9.469 5.381 2.482 1.00 0.04 H new ATOM 0 HB3 ALA A 59 9.241 7.144 2.413 1.00 0.04 H new ATOM 872 N LEU A 60 8.046 8.312 -0.048 1.00 0.05 N ATOM 873 CA LEU A 60 7.241 9.448 -0.433 1.00 0.07 C ATOM 874 C LEU A 60 6.559 9.217 -1.763 1.00 0.06 C ATOM 875 O LEU A 60 5.360 9.439 -1.883 1.00 0.07 O ATOM 876 CB LEU A 60 8.124 10.664 -0.508 1.00 0.09 C ATOM 877 CG LEU A 60 8.871 10.958 0.780 1.00 0.13 C ATOM 878 CD1 LEU A 60 9.985 11.921 0.501 1.00 0.46 C ATOM 879 CD2 LEU A 60 7.932 11.505 1.841 1.00 0.36 C ATOM 0 H LEU A 60 9.051 8.481 -0.084 1.00 0.05 H new ATOM 0 HA LEU A 60 6.460 9.595 0.313 1.00 0.07 H new ATOM 0 HB2 LEU A 60 8.846 10.528 -1.313 1.00 0.09 H new ATOM 0 HB3 LEU A 60 7.514 11.529 -0.769 1.00 0.09 H new ATOM 0 HG LEU A 60 9.292 10.030 1.166 1.00 0.13 H new ATOM 0 HD11 LEU A 60 10.523 12.133 1.425 1.00 0.46 H new ATOM 0 HD12 LEU A 60 10.670 11.484 -0.225 1.00 0.46 H new ATOM 0 HD13 LEU A 60 9.573 12.847 0.100 1.00 0.46 H new ATOM 0 HD21 LEU A 60 8.493 11.707 2.754 1.00 0.36 H new ATOM 0 HD22 LEU A 60 7.477 12.428 1.483 1.00 0.36 H new ATOM 0 HD23 LEU A 60 7.152 10.773 2.049 1.00 0.36 H new ATOM 891 N GLU A 61 7.312 8.770 -2.762 1.00 0.05 N ATOM 892 CA GLU A 61 6.714 8.485 -4.058 1.00 0.05 C ATOM 893 C GLU A 61 5.825 7.259 -3.965 1.00 0.05 C ATOM 894 O GLU A 61 4.862 7.133 -4.706 1.00 0.06 O ATOM 895 CB GLU A 61 7.770 8.308 -5.155 1.00 0.07 C ATOM 896 CG GLU A 61 8.972 7.490 -4.728 1.00 0.11 C ATOM 897 CD GLU A 61 10.033 7.399 -5.805 1.00 0.25 C ATOM 898 OE1 GLU A 61 9.959 6.474 -6.638 1.00 0.37 O ATOM 899 OE2 GLU A 61 10.944 8.249 -5.831 1.00 0.44 O ATOM 0 H GLU A 61 8.316 8.600 -2.702 1.00 0.05 H new ATOM 0 HA GLU A 61 6.106 9.346 -4.337 1.00 0.05 H new ATOM 0 HB2 GLU A 61 7.306 7.830 -6.018 1.00 0.07 H new ATOM 0 HB3 GLU A 61 8.110 9.291 -5.480 1.00 0.07 H new ATOM 0 HG2 GLU A 61 9.407 7.933 -3.832 1.00 0.11 H new ATOM 0 HG3 GLU A 61 8.645 6.485 -4.460 1.00 0.11 H new ATOM 906 N LEU A 62 6.134 6.368 -3.034 1.00 0.04 N ATOM 907 CA LEU A 62 5.277 5.216 -2.777 1.00 0.03 C ATOM 908 C LEU A 62 4.002 5.658 -2.105 1.00 0.04 C ATOM 909 O LEU A 62 2.909 5.242 -2.473 1.00 0.05 O ATOM 910 CB LEU A 62 5.951 4.212 -1.872 1.00 0.03 C ATOM 911 CG LEU A 62 5.036 3.074 -1.445 1.00 0.03 C ATOM 912 CD1 LEU A 62 4.531 2.323 -2.655 1.00 0.03 C ATOM 913 CD2 LEU A 62 5.760 2.155 -0.503 1.00 0.04 C ATOM 0 H LEU A 62 6.966 6.418 -2.446 1.00 0.04 H new ATOM 0 HA LEU A 62 5.068 4.752 -3.741 1.00 0.03 H new ATOM 0 HB2 LEU A 62 6.819 3.798 -2.384 1.00 0.03 H new ATOM 0 HB3 LEU A 62 6.320 4.725 -0.984 1.00 0.03 H new ATOM 0 HG LEU A 62 4.174 3.489 -0.922 1.00 0.03 H new ATOM 0 HD11 LEU A 62 3.878 1.512 -2.333 1.00 0.03 H new ATOM 0 HD12 LEU A 62 3.974 3.003 -3.299 1.00 0.03 H new ATOM 0 HD13 LEU A 62 5.376 1.911 -3.206 1.00 0.03 H new ATOM 0 HD21 LEU A 62 5.096 1.344 -0.204 1.00 0.04 H new ATOM 0 HD22 LEU A 62 6.637 1.741 -1.001 1.00 0.04 H new ATOM 0 HD23 LEU A 62 6.073 2.712 0.380 1.00 0.04 H new ATOM 925 N ARG A 63 4.165 6.493 -1.103 1.00 0.05 N ATOM 926 CA ARG A 63 3.057 7.082 -0.399 1.00 0.06 C ATOM 927 C ARG A 63 2.187 7.770 -1.422 1.00 0.06 C ATOM 928 O ARG A 63 0.973 7.594 -1.460 1.00 0.08 O ATOM 929 CB ARG A 63 3.611 8.089 0.604 1.00 0.10 C ATOM 930 CG ARG A 63 2.613 9.134 1.057 1.00 0.15 C ATOM 931 CD ARG A 63 3.310 10.448 1.376 1.00 0.43 C ATOM 932 NE ARG A 63 3.951 11.041 0.195 1.00 0.21 N ATOM 933 CZ ARG A 63 3.400 12.006 -0.540 1.00 0.52 C ATOM 934 NH1 ARG A 63 2.189 12.461 -0.247 1.00 0.74 N ATOM 935 NH2 ARG A 63 4.059 12.512 -1.575 1.00 0.76 N ATOM 0 H ARG A 63 5.079 6.782 -0.754 1.00 0.05 H new ATOM 0 HA ARG A 63 2.470 6.337 0.138 1.00 0.06 H new ATOM 0 HB2 ARG A 63 3.976 7.550 1.478 1.00 0.10 H new ATOM 0 HB3 ARG A 63 4.469 8.592 0.159 1.00 0.10 H new ATOM 0 HG2 ARG A 63 1.868 9.293 0.278 1.00 0.15 H new ATOM 0 HG3 ARG A 63 2.081 8.777 1.939 1.00 0.15 H new ATOM 0 HD2 ARG A 63 2.585 11.152 1.784 1.00 0.43 H new ATOM 0 HD3 ARG A 63 4.061 10.280 2.148 1.00 0.43 H new ATOM 0 HE ARG A 63 4.871 10.694 -0.078 1.00 0.21 H new ATOM 0 HH11 ARG A 63 1.676 12.072 0.544 1.00 0.74 H new ATOM 0 HH12 ARG A 63 1.771 13.200 -0.813 1.00 0.74 H new ATOM 0 HH21 ARG A 63 4.988 12.162 -1.808 1.00 0.76 H new ATOM 0 HH22 ARG A 63 3.636 13.251 -2.137 1.00 0.76 H new ATOM 949 N ASP A 64 2.867 8.505 -2.290 1.00 0.06 N ATOM 950 CA ASP A 64 2.249 9.182 -3.403 1.00 0.07 C ATOM 951 C ASP A 64 1.482 8.188 -4.262 1.00 0.06 C ATOM 952 O ASP A 64 0.346 8.439 -4.662 1.00 0.07 O ATOM 953 CB ASP A 64 3.317 9.864 -4.239 1.00 0.09 C ATOM 954 CG ASP A 64 2.732 10.758 -5.315 1.00 0.19 C ATOM 955 OD1 ASP A 64 2.816 10.397 -6.508 1.00 0.32 O ATOM 956 OD2 ASP A 64 2.181 11.823 -4.974 1.00 0.39 O ATOM 0 H ASP A 64 3.876 8.645 -2.234 1.00 0.06 H new ATOM 0 HA ASP A 64 1.553 9.929 -3.022 1.00 0.07 H new ATOM 0 HB2 ASP A 64 3.959 10.457 -3.588 1.00 0.09 H new ATOM 0 HB3 ASP A 64 3.948 9.107 -4.704 1.00 0.09 H new ATOM 961 N HIS A 65 2.112 7.044 -4.512 1.00 0.05 N ATOM 962 CA HIS A 65 1.506 5.985 -5.291 1.00 0.05 C ATOM 963 C HIS A 65 0.246 5.474 -4.626 1.00 0.05 C ATOM 964 O HIS A 65 -0.755 5.294 -5.288 1.00 0.06 O ATOM 965 CB HIS A 65 2.470 4.829 -5.476 1.00 0.04 C ATOM 966 CG HIS A 65 3.639 5.117 -6.358 1.00 0.04 C ATOM 967 ND1 HIS A 65 4.859 4.563 -6.357 1.00 0.06 N flip ATOM 968 CD2 HIS A 65 3.657 6.072 -7.353 1.00 0.05 C flip ATOM 969 CE1 HIS A 65 5.594 5.173 -7.331 1.00 0.06 C flip ATOM 970 NE2 HIS A 65 4.855 6.080 -7.918 1.00 0.05 N flip ATOM 0 H HIS A 65 3.053 6.832 -4.179 1.00 0.05 H new ATOM 0 HA HIS A 65 1.253 6.404 -6.265 1.00 0.05 H new ATOM 0 HB2 HIS A 65 2.839 4.523 -4.497 1.00 0.04 H new ATOM 0 HB3 HIS A 65 1.923 3.982 -5.889 1.00 0.04 H new ATOM 0 HD2 HIS A 65 2.829 6.709 -7.627 1.00 0.05 H new ATOM 0 HE1 HIS A 65 6.620 4.944 -7.578 1.00 0.06 H new ATOM 0 HE2 HIS A 65 5.151 6.689 -8.681 1.00 0.05 H new ATOM 979 N LEU A 66 0.290 5.261 -3.315 1.00 0.04 N ATOM 980 CA LEU A 66 -0.839 4.677 -2.601 1.00 0.04 C ATOM 981 C LEU A 66 -2.048 5.599 -2.649 1.00 0.05 C ATOM 982 O LEU A 66 -3.174 5.152 -2.811 1.00 0.06 O ATOM 983 CB LEU A 66 -0.457 4.405 -1.148 1.00 0.05 C ATOM 984 CG LEU A 66 0.355 3.126 -0.874 1.00 0.18 C ATOM 985 CD1 LEU A 66 1.159 2.697 -2.084 1.00 0.44 C ATOM 986 CD2 LEU A 66 1.291 3.350 0.295 1.00 0.38 C ATOM 0 H LEU A 66 1.093 5.483 -2.727 1.00 0.04 H new ATOM 0 HA LEU A 66 -1.100 3.738 -3.089 1.00 0.04 H new ATOM 0 HB2 LEU A 66 0.116 5.257 -0.782 1.00 0.05 H new ATOM 0 HB3 LEU A 66 -1.373 4.360 -0.558 1.00 0.05 H new ATOM 0 HG LEU A 66 -0.354 2.332 -0.640 1.00 0.18 H new ATOM 0 HD11 LEU A 66 1.717 1.791 -1.848 1.00 0.44 H new ATOM 0 HD12 LEU A 66 0.485 2.501 -2.918 1.00 0.44 H new ATOM 0 HD13 LEU A 66 1.854 3.490 -2.359 1.00 0.44 H new ATOM 0 HD21 LEU A 66 1.862 2.441 0.483 1.00 0.38 H new ATOM 0 HD22 LEU A 66 1.975 4.167 0.062 1.00 0.38 H new ATOM 0 HD23 LEU A 66 0.711 3.604 1.182 1.00 0.38 H new ATOM 998 N GLN A 67 -1.804 6.887 -2.510 1.00 0.05 N ATOM 999 CA GLN A 67 -2.878 7.881 -2.524 1.00 0.07 C ATOM 1000 C GLN A 67 -3.406 8.056 -3.925 1.00 0.07 C ATOM 1001 O GLN A 67 -4.573 8.354 -4.130 1.00 0.10 O ATOM 1002 CB GLN A 67 -2.364 9.214 -2.022 1.00 0.07 C ATOM 1003 CG GLN A 67 -1.450 9.050 -0.844 1.00 0.08 C ATOM 1004 CD GLN A 67 -0.482 10.200 -0.671 1.00 0.11 C ATOM 1005 OE1 GLN A 67 -0.127 10.563 0.451 1.00 0.14 O ATOM 1006 NE2 GLN A 67 -0.018 10.757 -1.777 1.00 0.10 N ATOM 0 H GLN A 67 -0.870 7.279 -2.385 1.00 0.05 H new ATOM 0 HA GLN A 67 -3.678 7.530 -1.873 1.00 0.07 H new ATOM 0 HB2 GLN A 67 -1.834 9.725 -2.825 1.00 0.07 H new ATOM 0 HB3 GLN A 67 -3.206 9.847 -1.743 1.00 0.07 H new ATOM 0 HG2 GLN A 67 -2.050 8.950 0.061 1.00 0.08 H new ATOM 0 HG3 GLN A 67 -0.886 8.124 -0.957 1.00 0.08 H new ATOM 0 HE21 GLN A 67 -0.338 10.427 -2.687 1.00 0.10 H new ATOM 0 HE22 GLN A 67 0.660 11.517 -1.720 1.00 0.10 H new ATOM 1015 N THR A 68 -2.526 7.899 -4.886 1.00 0.06 N ATOM 1016 CA THR A 68 -2.893 7.922 -6.273 1.00 0.08 C ATOM 1017 C THR A 68 -3.671 6.663 -6.625 1.00 0.07 C ATOM 1018 O THR A 68 -4.724 6.710 -7.264 1.00 0.09 O ATOM 1019 CB THR A 68 -1.598 8.039 -7.094 1.00 0.11 C ATOM 1020 OG1 THR A 68 -1.207 9.414 -7.201 1.00 0.22 O ATOM 1021 CG2 THR A 68 -1.719 7.414 -8.471 1.00 0.10 C ATOM 0 H THR A 68 -1.530 7.751 -4.721 1.00 0.06 H new ATOM 0 HA THR A 68 -3.541 8.770 -6.495 1.00 0.08 H new ATOM 0 HB THR A 68 -0.828 7.480 -6.562 1.00 0.11 H new ATOM 0 HG1 THR A 68 -0.591 9.637 -6.472 1.00 0.22 H new ATOM 0 HG21 THR A 68 -0.776 7.526 -9.006 1.00 0.10 H new ATOM 0 HG22 THR A 68 -1.955 6.355 -8.370 1.00 0.10 H new ATOM 0 HG23 THR A 68 -2.513 7.912 -9.028 1.00 0.10 H new ATOM 1029 N ALA A 69 -3.130 5.552 -6.183 1.00 0.06 N ATOM 1030 CA ALA A 69 -3.728 4.249 -6.366 1.00 0.07 C ATOM 1031 C ALA A 69 -5.104 4.156 -5.730 1.00 0.10 C ATOM 1032 O ALA A 69 -6.068 3.766 -6.381 1.00 0.13 O ATOM 1033 CB ALA A 69 -2.816 3.203 -5.774 1.00 0.08 C ATOM 0 H ALA A 69 -2.245 5.527 -5.676 1.00 0.06 H new ATOM 0 HA ALA A 69 -3.856 4.081 -7.435 1.00 0.07 H new ATOM 0 HB1 ALA A 69 -3.259 2.216 -5.907 1.00 0.08 H new ATOM 0 HB2 ALA A 69 -1.849 3.237 -6.276 1.00 0.08 H new ATOM 0 HB3 ALA A 69 -2.680 3.399 -4.710 1.00 0.08 H new ATOM 1039 N THR A 70 -5.192 4.521 -4.461 1.00 0.10 N ATOM 1040 CA THR A 70 -6.427 4.344 -3.711 1.00 0.13 C ATOM 1041 C THR A 70 -7.339 5.545 -3.876 1.00 0.14 C ATOM 1042 O THR A 70 -8.561 5.421 -3.983 1.00 0.16 O ATOM 1043 CB THR A 70 -6.141 4.130 -2.215 1.00 0.13 C ATOM 1044 OG1 THR A 70 -5.533 5.307 -1.659 1.00 0.11 O ATOM 1045 CG2 THR A 70 -5.203 2.958 -2.025 1.00 0.13 C ATOM 0 H THR A 70 -4.428 4.939 -3.930 1.00 0.10 H new ATOM 0 HA THR A 70 -6.922 3.459 -4.110 1.00 0.13 H new ATOM 0 HB THR A 70 -7.085 3.928 -1.708 1.00 0.13 H new ATOM 0 HG1 THR A 70 -4.656 5.448 -2.072 1.00 0.11 H new ATOM 0 HG21 THR A 70 -5.008 2.817 -0.962 1.00 0.13 H new ATOM 0 HG22 THR A 70 -5.660 2.056 -2.433 1.00 0.13 H new ATOM 0 HG23 THR A 70 -4.264 3.156 -2.543 1.00 0.13 H new ATOM 1053 N GLY A 71 -6.718 6.707 -3.927 1.00 0.13 N ATOM 1054 CA GLY A 71 -7.456 7.946 -3.990 1.00 0.15 C ATOM 1055 C GLY A 71 -7.720 8.491 -2.608 1.00 0.19 C ATOM 1056 O GLY A 71 -8.465 9.448 -2.438 1.00 0.31 O ATOM 0 H GLY A 71 -5.704 6.816 -3.926 1.00 0.13 H new ATOM 0 HA2 GLY A 71 -6.896 8.678 -4.572 1.00 0.15 H new ATOM 0 HA3 GLY A 71 -8.402 7.784 -4.507 1.00 0.15 H new ATOM 1060 N LEU A 72 -7.099 7.865 -1.624 1.00 0.15 N ATOM 1061 CA LEU A 72 -7.287 8.229 -0.233 1.00 0.17 C ATOM 1062 C LEU A 72 -6.171 9.162 0.217 1.00 0.17 C ATOM 1063 O LEU A 72 -5.387 9.646 -0.604 1.00 0.18 O ATOM 1064 CB LEU A 72 -7.323 6.961 0.632 1.00 0.19 C ATOM 1065 CG LEU A 72 -8.647 6.172 0.633 1.00 0.26 C ATOM 1066 CD1 LEU A 72 -9.756 6.967 1.302 1.00 0.65 C ATOM 1067 CD2 LEU A 72 -9.071 5.777 -0.769 1.00 0.32 C ATOM 0 H LEU A 72 -6.451 7.091 -1.768 1.00 0.15 H new ATOM 0 HA LEU A 72 -8.236 8.754 -0.120 1.00 0.17 H new ATOM 0 HB2 LEU A 72 -6.528 6.295 0.296 1.00 0.19 H new ATOM 0 HB3 LEU A 72 -7.091 7.241 1.660 1.00 0.19 H new ATOM 0 HG LEU A 72 -8.470 5.260 1.203 1.00 0.26 H new ATOM 0 HD11 LEU A 72 -10.679 6.387 1.289 1.00 0.65 H new ATOM 0 HD12 LEU A 72 -9.478 7.183 2.334 1.00 0.65 H new ATOM 0 HD13 LEU A 72 -9.908 7.903 0.764 1.00 0.65 H new ATOM 0 HD21 LEU A 72 -10.009 5.223 -0.723 1.00 0.32 H new ATOM 0 HD22 LEU A 72 -9.209 6.673 -1.374 1.00 0.32 H new ATOM 0 HD23 LEU A 72 -8.301 5.150 -1.219 1.00 0.32 H new ATOM 1079 N ASN A 73 -6.093 9.404 1.514 1.00 0.18 N ATOM 1080 CA ASN A 73 -5.147 10.368 2.052 1.00 0.20 C ATOM 1081 C ASN A 73 -4.231 9.699 3.070 1.00 0.17 C ATOM 1082 O ASN A 73 -4.595 9.533 4.237 1.00 0.24 O ATOM 1083 CB ASN A 73 -5.899 11.533 2.695 1.00 0.29 C ATOM 1084 CG ASN A 73 -4.992 12.706 3.011 1.00 0.39 C ATOM 1085 OD1 ASN A 73 -4.406 12.783 4.089 1.00 1.08 O ATOM 1086 ND2 ASN A 73 -4.879 13.634 2.073 1.00 1.26 N ATOM 0 H ASN A 73 -6.674 8.946 2.216 1.00 0.18 H new ATOM 0 HA ASN A 73 -4.533 10.753 1.238 1.00 0.20 H new ATOM 0 HB2 ASN A 73 -6.693 11.862 2.025 1.00 0.29 H new ATOM 0 HB3 ASN A 73 -6.377 11.190 3.613 1.00 0.29 H new ATOM 0 HD21 ASN A 73 -4.289 14.450 2.232 1.00 1.26 H new ATOM 0 HD22 ASN A 73 -5.382 13.532 1.192 1.00 1.26 H new ATOM 1093 N LEU A 74 -3.053 9.291 2.614 1.00 0.10 N ATOM 1094 CA LEU A 74 -2.103 8.595 3.463 1.00 0.09 C ATOM 1095 C LEU A 74 -1.085 9.572 4.076 1.00 0.13 C ATOM 1096 O LEU A 74 -1.342 10.777 4.124 1.00 0.17 O ATOM 1097 CB LEU A 74 -1.422 7.476 2.671 1.00 0.07 C ATOM 1098 CG LEU A 74 -2.350 6.333 2.242 1.00 0.08 C ATOM 1099 CD1 LEU A 74 -3.068 6.649 0.932 1.00 0.41 C ATOM 1100 CD2 LEU A 74 -1.563 5.048 2.118 1.00 0.42 C ATOM 0 H LEU A 74 -2.735 9.433 1.655 1.00 0.10 H new ATOM 0 HA LEU A 74 -2.639 8.141 4.297 1.00 0.09 H new ATOM 0 HB2 LEU A 74 -0.965 7.907 1.780 1.00 0.07 H new ATOM 0 HB3 LEU A 74 -0.615 7.062 3.275 1.00 0.07 H new ATOM 0 HG LEU A 74 -3.113 6.214 3.011 1.00 0.08 H new ATOM 0 HD11 LEU A 74 -3.716 5.815 0.662 1.00 0.41 H new ATOM 0 HD12 LEU A 74 -3.669 7.550 1.055 1.00 0.41 H new ATOM 0 HD13 LEU A 74 -2.333 6.808 0.143 1.00 0.41 H new ATOM 0 HD21 LEU A 74 -2.229 4.241 1.813 1.00 0.42 H new ATOM 0 HD22 LEU A 74 -0.778 5.172 1.372 1.00 0.42 H new ATOM 0 HD23 LEU A 74 -1.113 4.803 3.080 1.00 0.42 H new ATOM 1112 N SER A 75 0.070 9.071 4.531 1.00 0.15 N ATOM 1113 CA SER A 75 0.969 9.886 5.355 1.00 0.22 C ATOM 1114 C SER A 75 2.418 9.812 4.860 1.00 0.15 C ATOM 1115 O SER A 75 2.752 8.950 4.052 1.00 0.12 O ATOM 1116 CB SER A 75 0.882 9.434 6.820 1.00 0.35 C ATOM 1117 OG SER A 75 1.689 10.236 7.664 1.00 0.98 O ATOM 0 H SER A 75 0.399 8.123 4.347 1.00 0.15 H new ATOM 0 HA SER A 75 0.650 10.925 5.275 1.00 0.22 H new ATOM 0 HB2 SER A 75 -0.154 9.482 7.155 1.00 0.35 H new ATOM 0 HB3 SER A 75 1.195 8.393 6.899 1.00 0.35 H new ATOM 0 HG SER A 75 1.608 9.922 8.589 1.00 0.98 H new ATOM 1123 N SER A 76 3.276 10.702 5.354 1.00 0.21 N ATOM 1124 CA SER A 76 4.667 10.770 4.905 1.00 0.22 C ATOM 1125 C SER A 76 5.450 9.531 5.352 1.00 0.18 C ATOM 1126 O SER A 76 6.134 8.888 4.552 1.00 0.23 O ATOM 1127 CB SER A 76 5.330 12.046 5.435 1.00 0.31 C ATOM 1128 OG SER A 76 6.625 12.225 4.887 1.00 1.32 O ATOM 0 H SER A 76 3.032 11.389 6.068 1.00 0.21 H new ATOM 0 HA SER A 76 4.675 10.796 3.815 1.00 0.22 H new ATOM 0 HB2 SER A 76 4.709 12.908 5.192 1.00 0.31 H new ATOM 0 HB3 SER A 76 5.397 11.998 6.522 1.00 0.31 H new ATOM 0 HG SER A 76 7.020 13.048 5.244 1.00 1.32 H new ATOM 1134 N THR A 77 5.298 9.166 6.617 1.00 0.15 N ATOM 1135 CA THR A 77 6.004 8.022 7.177 1.00 0.13 C ATOM 1136 C THR A 77 5.063 6.836 7.212 1.00 0.10 C ATOM 1137 O THR A 77 5.130 5.980 8.081 1.00 0.11 O ATOM 1138 CB THR A 77 6.539 8.319 8.588 1.00 0.18 C ATOM 1139 OG1 THR A 77 5.495 8.856 9.411 1.00 0.25 O ATOM 1140 CG2 THR A 77 7.694 9.302 8.516 1.00 0.21 C ATOM 0 H THR A 77 4.689 9.648 7.278 1.00 0.15 H new ATOM 0 HA THR A 77 6.865 7.800 6.546 1.00 0.13 H new ATOM 0 HB THR A 77 6.894 7.387 9.028 1.00 0.18 H new ATOM 0 HG1 THR A 77 5.847 9.040 10.307 1.00 0.25 H new ATOM 0 HG21 THR A 77 8.063 9.504 9.521 1.00 0.21 H new ATOM 0 HG22 THR A 77 8.496 8.877 7.913 1.00 0.21 H new ATOM 0 HG23 THR A 77 7.352 10.232 8.062 1.00 0.21 H new ATOM 1148 N LEU A 78 4.191 6.831 6.226 1.00 0.08 N ATOM 1149 CA LEU A 78 3.127 5.849 6.067 1.00 0.06 C ATOM 1150 C LEU A 78 3.648 4.413 6.210 1.00 0.05 C ATOM 1151 O LEU A 78 3.201 3.661 7.075 1.00 0.06 O ATOM 1152 CB LEU A 78 2.516 6.098 4.684 1.00 0.06 C ATOM 1153 CG LEU A 78 1.300 5.275 4.274 1.00 0.06 C ATOM 1154 CD1 LEU A 78 1.715 4.046 3.492 1.00 0.07 C ATOM 1155 CD2 LEU A 78 0.465 4.917 5.484 1.00 0.09 C ATOM 0 H LEU A 78 4.200 7.532 5.485 1.00 0.08 H new ATOM 0 HA LEU A 78 2.377 5.960 6.850 1.00 0.06 H new ATOM 0 HB2 LEU A 78 2.240 7.151 4.627 1.00 0.06 H new ATOM 0 HB3 LEU A 78 3.296 5.932 3.941 1.00 0.06 H new ATOM 0 HG LEU A 78 0.679 5.882 3.615 1.00 0.06 H new ATOM 0 HD11 LEU A 78 0.829 3.477 3.212 1.00 0.07 H new ATOM 0 HD12 LEU A 78 2.250 4.351 2.593 1.00 0.07 H new ATOM 0 HD13 LEU A 78 2.365 3.425 4.108 1.00 0.07 H new ATOM 0 HD21 LEU A 78 -0.398 4.330 5.170 1.00 0.09 H new ATOM 0 HD22 LEU A 78 1.066 4.334 6.181 1.00 0.09 H new ATOM 0 HD23 LEU A 78 0.124 5.829 5.974 1.00 0.09 H new ATOM 1167 N ILE A 79 4.594 4.049 5.364 1.00 0.05 N ATOM 1168 CA ILE A 79 5.151 2.695 5.355 1.00 0.05 C ATOM 1169 C ILE A 79 6.167 2.474 6.468 1.00 0.06 C ATOM 1170 O ILE A 79 6.853 1.453 6.505 1.00 0.07 O ATOM 1171 CB ILE A 79 5.810 2.410 4.006 1.00 0.04 C ATOM 1172 CG1 ILE A 79 7.016 3.307 3.780 1.00 0.04 C ATOM 1173 CG2 ILE A 79 4.829 2.612 2.875 1.00 0.04 C ATOM 1174 CD1 ILE A 79 7.481 3.292 2.351 1.00 0.05 C ATOM 0 H ILE A 79 5.000 4.673 4.666 1.00 0.05 H new ATOM 0 HA ILE A 79 4.321 2.009 5.524 1.00 0.05 H new ATOM 0 HB ILE A 79 6.138 1.371 4.023 1.00 0.04 H new ATOM 0 HG12 ILE A 79 6.765 4.328 4.067 1.00 0.04 H new ATOM 0 HG13 ILE A 79 7.831 2.985 4.428 1.00 0.04 H new ATOM 0 HG21 ILE A 79 5.321 2.403 1.925 1.00 0.04 H new ATOM 0 HG22 ILE A 79 3.983 1.936 3.002 1.00 0.04 H new ATOM 0 HG23 ILE A 79 4.474 3.643 2.881 1.00 0.04 H new ATOM 0 HD11 ILE A 79 8.344 3.948 2.242 1.00 0.05 H new ATOM 0 HD12 ILE A 79 7.760 2.276 2.070 1.00 0.05 H new ATOM 0 HD13 ILE A 79 6.677 3.640 1.703 1.00 0.05 H new ATOM 1186 N PHE A 80 6.261 3.429 7.365 1.00 0.08 N ATOM 1187 CA PHE A 80 7.097 3.289 8.537 1.00 0.10 C ATOM 1188 C PHE A 80 6.209 3.373 9.765 1.00 0.12 C ATOM 1189 O PHE A 80 6.628 3.110 10.891 1.00 0.19 O ATOM 1190 CB PHE A 80 8.184 4.360 8.541 1.00 0.11 C ATOM 1191 CG PHE A 80 9.085 4.262 7.341 1.00 0.11 C ATOM 1192 CD1 PHE A 80 9.413 5.389 6.609 1.00 0.12 C ATOM 1193 CD2 PHE A 80 9.577 3.030 6.927 1.00 0.12 C ATOM 1194 CE1 PHE A 80 10.216 5.294 5.488 1.00 0.14 C ATOM 1195 CE2 PHE A 80 10.381 2.926 5.809 1.00 0.14 C ATOM 1196 CZ PHE A 80 10.700 4.061 5.087 1.00 0.14 C ATOM 0 H PHE A 80 5.765 4.318 7.305 1.00 0.08 H new ATOM 0 HA PHE A 80 7.606 2.325 8.535 1.00 0.10 H new ATOM 0 HB2 PHE A 80 7.720 5.346 8.565 1.00 0.11 H new ATOM 0 HB3 PHE A 80 8.780 4.267 9.449 1.00 0.11 H new ATOM 0 HD1 PHE A 80 9.038 6.354 6.917 1.00 0.12 H new ATOM 0 HD2 PHE A 80 9.327 2.141 7.488 1.00 0.12 H new ATOM 0 HE1 PHE A 80 10.466 6.181 4.925 1.00 0.14 H new ATOM 0 HE2 PHE A 80 10.759 1.963 5.500 1.00 0.14 H new ATOM 0 HZ PHE A 80 11.327 3.986 4.211 1.00 0.14 H new ATOM 1206 N ASP A 81 4.966 3.747 9.504 1.00 0.11 N ATOM 1207 CA ASP A 81 3.901 3.681 10.478 1.00 0.13 C ATOM 1208 C ASP A 81 3.365 2.272 10.446 1.00 0.10 C ATOM 1209 O ASP A 81 3.031 1.667 11.461 1.00 0.12 O ATOM 1210 CB ASP A 81 2.780 4.646 10.097 1.00 0.18 C ATOM 1211 CG ASP A 81 1.902 5.038 11.271 1.00 0.55 C ATOM 1212 OD1 ASP A 81 0.917 4.322 11.545 1.00 0.89 O ATOM 1213 OD2 ASP A 81 2.203 6.047 11.939 1.00 0.82 O ATOM 0 H ASP A 81 4.671 4.109 8.597 1.00 0.11 H new ATOM 0 HA ASP A 81 4.270 3.950 11.468 1.00 0.13 H new ATOM 0 HB2 ASP A 81 3.216 5.545 9.662 1.00 0.18 H new ATOM 0 HB3 ASP A 81 2.161 4.187 9.326 1.00 0.18 H new ATOM 1218 N HIS A 82 3.294 1.773 9.222 1.00 0.06 N ATOM 1219 CA HIS A 82 2.833 0.445 8.929 1.00 0.05 C ATOM 1220 C HIS A 82 3.937 -0.270 8.183 1.00 0.05 C ATOM 1221 O HIS A 82 4.219 0.044 7.029 1.00 0.05 O ATOM 1222 CB HIS A 82 1.563 0.530 8.093 1.00 0.05 C ATOM 1223 CG HIS A 82 0.588 1.505 8.660 1.00 0.07 C ATOM 1224 ND1 HIS A 82 -0.285 1.196 9.673 1.00 0.10 N ATOM 1225 CD2 HIS A 82 0.418 2.821 8.404 1.00 0.09 C ATOM 1226 CE1 HIS A 82 -0.949 2.277 10.021 1.00 0.12 C ATOM 1227 NE2 HIS A 82 -0.541 3.283 9.266 1.00 0.11 N ATOM 0 H HIS A 82 3.564 2.301 8.392 1.00 0.06 H new ATOM 0 HA HIS A 82 2.597 -0.106 9.839 1.00 0.05 H new ATOM 0 HB2 HIS A 82 1.818 0.822 7.074 1.00 0.05 H new ATOM 0 HB3 HIS A 82 1.100 -0.455 8.036 1.00 0.05 H new ATOM 0 HD2 HIS A 82 0.941 3.401 7.658 1.00 0.09 H new ATOM 0 HE1 HIS A 82 -1.701 2.333 10.794 1.00 0.12 H new ATOM 0 HE2 HIS A 82 -0.883 4.243 9.317 1.00 0.11 H new ATOM 1236 N PRO A 83 4.566 -1.231 8.848 1.00 0.05 N ATOM 1237 CA PRO A 83 5.858 -1.783 8.436 1.00 0.06 C ATOM 1238 C PRO A 83 5.858 -2.426 7.059 1.00 0.05 C ATOM 1239 O PRO A 83 6.790 -2.235 6.283 1.00 0.06 O ATOM 1240 CB PRO A 83 6.154 -2.838 9.512 1.00 0.08 C ATOM 1241 CG PRO A 83 4.822 -3.163 10.101 1.00 0.09 C ATOM 1242 CD PRO A 83 4.050 -1.879 10.058 1.00 0.06 C ATOM 0 HA PRO A 83 6.603 -0.991 8.354 1.00 0.06 H new ATOM 0 HB2 PRO A 83 6.623 -3.723 9.081 1.00 0.08 H new ATOM 0 HB3 PRO A 83 6.838 -2.452 10.268 1.00 0.08 H new ATOM 0 HG2 PRO A 83 4.319 -3.944 9.531 1.00 0.09 H new ATOM 0 HG3 PRO A 83 4.922 -3.529 11.123 1.00 0.09 H new ATOM 0 HD2 PRO A 83 2.976 -2.055 9.996 1.00 0.06 H new ATOM 0 HD3 PRO A 83 4.223 -1.273 10.947 1.00 0.06 H new ATOM 1250 N THR A 84 4.825 -3.181 6.752 1.00 0.04 N ATOM 1251 CA THR A 84 4.814 -3.963 5.548 1.00 0.04 C ATOM 1252 C THR A 84 3.677 -3.540 4.652 1.00 0.03 C ATOM 1253 O THR A 84 2.722 -2.922 5.109 1.00 0.03 O ATOM 1254 CB THR A 84 4.675 -5.453 5.880 1.00 0.06 C ATOM 1255 OG1 THR A 84 3.430 -5.683 6.551 1.00 0.07 O ATOM 1256 CG2 THR A 84 5.822 -5.922 6.764 1.00 0.07 C ATOM 0 H THR A 84 3.985 -3.266 7.324 1.00 0.04 H new ATOM 0 HA THR A 84 5.758 -3.797 5.028 1.00 0.04 H new ATOM 0 HB THR A 84 4.703 -6.017 4.948 1.00 0.06 H new ATOM 0 HG1 THR A 84 3.461 -6.549 7.010 1.00 0.07 H new ATOM 0 HG21 THR A 84 5.701 -6.982 6.986 1.00 0.07 H new ATOM 0 HG22 THR A 84 6.768 -5.766 6.246 1.00 0.07 H new ATOM 0 HG23 THR A 84 5.820 -5.354 7.695 1.00 0.07 H new ATOM 1264 N PRO A 85 3.770 -3.863 3.358 1.00 0.04 N ATOM 1265 CA PRO A 85 2.675 -3.653 2.415 1.00 0.03 C ATOM 1266 C PRO A 85 1.431 -4.385 2.879 1.00 0.04 C ATOM 1267 O PRO A 85 0.319 -4.111 2.449 1.00 0.04 O ATOM 1268 CB PRO A 85 3.198 -4.250 1.106 1.00 0.04 C ATOM 1269 CG PRO A 85 4.679 -4.295 1.249 1.00 0.05 C ATOM 1270 CD PRO A 85 4.959 -4.443 2.715 1.00 0.04 C ATOM 0 HA PRO A 85 2.395 -2.604 2.315 1.00 0.03 H new ATOM 0 HB2 PRO A 85 2.790 -5.247 0.939 1.00 0.04 H new ATOM 0 HB3 PRO A 85 2.905 -3.639 0.252 1.00 0.04 H new ATOM 0 HG2 PRO A 85 5.098 -5.130 0.687 1.00 0.05 H new ATOM 0 HG3 PRO A 85 5.135 -3.386 0.856 1.00 0.05 H new ATOM 0 HD2 PRO A 85 5.095 -5.488 2.993 1.00 0.04 H new ATOM 0 HD3 PRO A 85 5.868 -3.916 3.004 1.00 0.04 H new ATOM 1278 N HIS A 86 1.650 -5.305 3.786 1.00 0.04 N ATOM 1279 CA HIS A 86 0.573 -6.023 4.434 1.00 0.04 C ATOM 1280 C HIS A 86 -0.099 -5.100 5.439 1.00 0.04 C ATOM 1281 O HIS A 86 -1.320 -4.971 5.468 1.00 0.06 O ATOM 1282 CB HIS A 86 1.143 -7.270 5.118 1.00 0.06 C ATOM 1283 CG HIS A 86 0.356 -7.767 6.293 1.00 0.10 C ATOM 1284 ND1 HIS A 86 -0.450 -8.884 6.254 1.00 0.15 N ATOM 1285 CD2 HIS A 86 0.286 -7.297 7.561 1.00 0.11 C ATOM 1286 CE1 HIS A 86 -0.980 -9.082 7.446 1.00 0.18 C ATOM 1287 NE2 HIS A 86 -0.548 -8.134 8.256 1.00 0.16 N ATOM 0 H HIS A 86 2.581 -5.580 4.098 1.00 0.04 H new ATOM 0 HA HIS A 86 -0.172 -6.342 3.705 1.00 0.04 H new ATOM 0 HB2 HIS A 86 1.211 -8.070 4.381 1.00 0.06 H new ATOM 0 HB3 HIS A 86 2.159 -7.052 5.447 1.00 0.06 H new ATOM 0 HD2 HIS A 86 0.792 -6.426 7.951 1.00 0.11 H new ATOM 0 HE1 HIS A 86 -1.653 -9.883 7.713 1.00 0.18 H new ATOM 0 HE2 HIS A 86 -0.795 -8.039 9.241 1.00 0.16 H new ATOM 1296 N ALA A 87 0.731 -4.440 6.234 1.00 0.03 N ATOM 1297 CA ALA A 87 0.268 -3.546 7.286 1.00 0.03 C ATOM 1298 C ALA A 87 -0.282 -2.276 6.687 1.00 0.03 C ATOM 1299 O ALA A 87 -1.090 -1.569 7.287 1.00 0.06 O ATOM 1300 CB ALA A 87 1.411 -3.214 8.227 1.00 0.04 C ATOM 0 H ALA A 87 1.746 -4.509 6.168 1.00 0.03 H new ATOM 0 HA ALA A 87 -0.523 -4.046 7.845 1.00 0.03 H new ATOM 0 HB1 ALA A 87 1.055 -2.545 9.010 1.00 0.04 H new ATOM 0 HB2 ALA A 87 1.789 -4.131 8.678 1.00 0.04 H new ATOM 0 HB3 ALA A 87 2.211 -2.727 7.670 1.00 0.04 H new ATOM 1306 N VAL A 88 0.168 -2.006 5.491 1.00 0.02 N ATOM 1307 CA VAL A 88 -0.220 -0.814 4.782 1.00 0.03 C ATOM 1308 C VAL A 88 -1.511 -1.046 4.040 1.00 0.03 C ATOM 1309 O VAL A 88 -2.408 -0.212 4.071 1.00 0.04 O ATOM 1310 CB VAL A 88 0.873 -0.394 3.796 1.00 0.03 C ATOM 1311 CG1 VAL A 88 0.376 0.698 2.877 1.00 0.04 C ATOM 1312 CG2 VAL A 88 2.126 0.042 4.534 1.00 0.03 C ATOM 0 H VAL A 88 0.815 -2.606 4.979 1.00 0.02 H new ATOM 0 HA VAL A 88 -0.363 -0.015 5.510 1.00 0.03 H new ATOM 0 HB VAL A 88 1.129 -1.258 3.183 1.00 0.03 H new ATOM 0 HG11 VAL A 88 1.170 0.980 2.185 1.00 0.04 H new ATOM 0 HG12 VAL A 88 -0.484 0.336 2.314 1.00 0.04 H new ATOM 0 HG13 VAL A 88 0.084 1.566 3.468 1.00 0.04 H new ATOM 0 HG21 VAL A 88 2.889 0.336 3.813 1.00 0.03 H new ATOM 0 HG22 VAL A 88 1.892 0.888 5.180 1.00 0.03 H new ATOM 0 HG23 VAL A 88 2.498 -0.785 5.139 1.00 0.03 H new ATOM 1322 N ALA A 89 -1.607 -2.185 3.387 1.00 0.03 N ATOM 1323 CA ALA A 89 -2.814 -2.529 2.667 1.00 0.04 C ATOM 1324 C ALA A 89 -4.003 -2.591 3.603 1.00 0.04 C ATOM 1325 O ALA A 89 -5.073 -2.113 3.259 1.00 0.06 O ATOM 1326 CB ALA A 89 -2.656 -3.839 1.935 1.00 0.04 C ATOM 0 H ALA A 89 -0.867 -2.885 3.340 1.00 0.03 H new ATOM 0 HA ALA A 89 -2.994 -1.745 1.931 1.00 0.04 H new ATOM 0 HB1 ALA A 89 -3.578 -4.072 1.403 1.00 0.04 H new ATOM 0 HB2 ALA A 89 -1.836 -3.761 1.222 1.00 0.04 H new ATOM 0 HB3 ALA A 89 -2.440 -4.632 2.651 1.00 0.04 H new ATOM 1332 N GLU A 90 -3.821 -3.149 4.800 1.00 0.04 N ATOM 1333 CA GLU A 90 -4.917 -3.194 5.756 1.00 0.05 C ATOM 1334 C GLU A 90 -5.158 -1.800 6.315 1.00 0.05 C ATOM 1335 O GLU A 90 -6.265 -1.457 6.725 1.00 0.07 O ATOM 1336 CB GLU A 90 -4.622 -4.174 6.884 1.00 0.08 C ATOM 1337 CG GLU A 90 -3.297 -3.918 7.563 1.00 0.11 C ATOM 1338 CD GLU A 90 -3.106 -4.766 8.796 1.00 0.21 C ATOM 1339 OE1 GLU A 90 -3.288 -4.247 9.913 1.00 0.34 O ATOM 1340 OE2 GLU A 90 -2.767 -5.961 8.651 1.00 0.30 O ATOM 0 H GLU A 90 -2.947 -3.565 5.121 1.00 0.04 H new ATOM 0 HA GLU A 90 -5.814 -3.540 5.243 1.00 0.05 H new ATOM 0 HB2 GLU A 90 -5.420 -4.116 7.625 1.00 0.08 H new ATOM 0 HB3 GLU A 90 -4.629 -5.189 6.486 1.00 0.08 H new ATOM 0 HG2 GLU A 90 -2.488 -4.117 6.860 1.00 0.11 H new ATOM 0 HG3 GLU A 90 -3.230 -2.865 7.836 1.00 0.11 H new ATOM 1347 N HIS A 91 -4.103 -1.000 6.323 1.00 0.05 N ATOM 1348 CA HIS A 91 -4.200 0.392 6.697 1.00 0.05 C ATOM 1349 C HIS A 91 -5.034 1.151 5.675 1.00 0.05 C ATOM 1350 O HIS A 91 -5.631 2.181 5.983 1.00 0.06 O ATOM 1351 CB HIS A 91 -2.806 1.007 6.822 1.00 0.05 C ATOM 1352 CG HIS A 91 -2.829 2.494 6.885 1.00 0.06 C ATOM 1353 ND1 HIS A 91 -3.237 3.200 7.995 1.00 0.08 N ATOM 1354 CD2 HIS A 91 -2.523 3.409 5.946 1.00 0.07 C ATOM 1355 CE1 HIS A 91 -3.178 4.489 7.736 1.00 0.10 C ATOM 1356 NE2 HIS A 91 -2.745 4.646 6.499 1.00 0.09 N ATOM 0 H HIS A 91 -3.162 -1.301 6.071 1.00 0.05 H new ATOM 0 HA HIS A 91 -4.692 0.463 7.667 1.00 0.05 H new ATOM 0 HB2 HIS A 91 -2.323 0.618 7.718 1.00 0.05 H new ATOM 0 HB3 HIS A 91 -2.200 0.694 5.972 1.00 0.05 H new ATOM 0 HD2 HIS A 91 -2.169 3.208 4.946 1.00 0.07 H new ATOM 0 HE1 HIS A 91 -3.439 5.283 8.419 1.00 0.10 H new ATOM 0 HE2 HIS A 91 -2.599 5.540 6.030 1.00 0.09 H new ATOM 1365 N LEU A 92 -5.067 0.642 4.458 1.00 0.05 N ATOM 1366 CA LEU A 92 -5.845 1.255 3.406 1.00 0.06 C ATOM 1367 C LEU A 92 -7.329 0.999 3.624 1.00 0.08 C ATOM 1368 O LEU A 92 -8.162 1.708 3.084 1.00 0.12 O ATOM 1369 CB LEU A 92 -5.361 0.773 2.034 1.00 0.07 C ATOM 1370 CG LEU A 92 -4.281 1.663 1.402 1.00 0.07 C ATOM 1371 CD1 LEU A 92 -3.306 2.180 2.447 1.00 0.07 C ATOM 1372 CD2 LEU A 92 -3.525 0.906 0.333 1.00 0.09 C ATOM 0 H LEU A 92 -4.561 -0.198 4.176 1.00 0.05 H new ATOM 0 HA LEU A 92 -5.701 2.335 3.434 1.00 0.06 H new ATOM 0 HB2 LEU A 92 -4.970 -0.239 2.134 1.00 0.07 H new ATOM 0 HB3 LEU A 92 -6.214 0.720 1.358 1.00 0.07 H new ATOM 0 HG LEU A 92 -4.786 2.516 0.950 1.00 0.07 H new ATOM 0 HD11 LEU A 92 -2.555 2.806 1.966 1.00 0.07 H new ATOM 0 HD12 LEU A 92 -3.846 2.767 3.190 1.00 0.07 H new ATOM 0 HD13 LEU A 92 -2.817 1.338 2.936 1.00 0.07 H new ATOM 0 HD21 LEU A 92 -2.764 1.554 -0.103 1.00 0.09 H new ATOM 0 HD22 LEU A 92 -3.047 0.032 0.775 1.00 0.09 H new ATOM 0 HD23 LEU A 92 -4.218 0.586 -0.445 1.00 0.09 H new ATOM 1384 N LEU A 93 -7.634 0.028 4.482 1.00 0.08 N ATOM 1385 CA LEU A 93 -9.020 -0.298 4.839 1.00 0.10 C ATOM 1386 C LEU A 93 -9.547 0.762 5.775 1.00 0.11 C ATOM 1387 O LEU A 93 -10.733 1.083 5.789 1.00 0.13 O ATOM 1388 CB LEU A 93 -9.122 -1.650 5.538 1.00 0.12 C ATOM 1389 CG LEU A 93 -8.980 -2.901 4.666 1.00 0.13 C ATOM 1390 CD1 LEU A 93 -7.912 -2.725 3.605 1.00 0.44 C ATOM 1391 CD2 LEU A 93 -8.638 -4.082 5.547 1.00 0.42 C ATOM 0 H LEU A 93 -6.937 -0.553 4.948 1.00 0.08 H new ATOM 0 HA LEU A 93 -9.602 -0.340 3.918 1.00 0.10 H new ATOM 0 HB2 LEU A 93 -8.355 -1.689 6.312 1.00 0.12 H new ATOM 0 HB3 LEU A 93 -10.087 -1.698 6.042 1.00 0.12 H new ATOM 0 HG LEU A 93 -9.927 -3.073 4.155 1.00 0.13 H new ATOM 0 HD11 LEU A 93 -7.841 -3.633 3.006 1.00 0.44 H new ATOM 0 HD12 LEU A 93 -8.174 -1.886 2.961 1.00 0.44 H new ATOM 0 HD13 LEU A 93 -6.952 -2.530 4.084 1.00 0.44 H new ATOM 0 HD21 LEU A 93 -8.535 -4.977 4.933 1.00 0.42 H new ATOM 0 HD22 LEU A 93 -7.699 -3.889 6.066 1.00 0.42 H new ATOM 0 HD23 LEU A 93 -9.433 -4.233 6.278 1.00 0.42 H new ATOM 1403 N GLU A 94 -8.629 1.301 6.553 1.00 0.11 N ATOM 1404 CA GLU A 94 -8.923 2.375 7.484 1.00 0.13 C ATOM 1405 C GLU A 94 -9.480 3.577 6.743 1.00 0.14 C ATOM 1406 O GLU A 94 -10.296 4.335 7.264 1.00 0.17 O ATOM 1407 CB GLU A 94 -7.637 2.762 8.198 1.00 0.15 C ATOM 1408 CG GLU A 94 -7.315 1.888 9.394 1.00 0.26 C ATOM 1409 CD GLU A 94 -8.275 2.112 10.543 1.00 0.44 C ATOM 1410 OE1 GLU A 94 -9.295 1.394 10.618 1.00 0.59 O ATOM 1411 OE2 GLU A 94 -8.019 3.003 11.376 1.00 0.64 O ATOM 0 H GLU A 94 -7.653 1.005 6.558 1.00 0.11 H new ATOM 0 HA GLU A 94 -9.668 2.040 8.206 1.00 0.13 H new ATOM 0 HB2 GLU A 94 -6.810 2.712 7.490 1.00 0.15 H new ATOM 0 HB3 GLU A 94 -7.713 3.798 8.527 1.00 0.15 H new ATOM 0 HG2 GLU A 94 -7.347 0.840 9.095 1.00 0.26 H new ATOM 0 HG3 GLU A 94 -6.298 2.093 9.728 1.00 0.26 H new ATOM 1418 N GLN A 95 -9.032 3.725 5.510 1.00 0.12 N ATOM 1419 CA GLN A 95 -9.398 4.847 4.678 1.00 0.14 C ATOM 1420 C GLN A 95 -10.762 4.609 4.035 1.00 0.15 C ATOM 1421 O GLN A 95 -11.458 5.540 3.633 1.00 0.16 O ATOM 1422 CB GLN A 95 -8.331 4.984 3.597 1.00 0.13 C ATOM 1423 CG GLN A 95 -6.928 4.684 4.097 1.00 0.11 C ATOM 1424 CD GLN A 95 -6.400 5.738 5.037 1.00 0.14 C ATOM 1425 OE1 GLN A 95 -6.690 6.922 4.894 1.00 0.18 O ATOM 1426 NE2 GLN A 95 -5.652 5.300 6.028 1.00 0.13 N ATOM 0 H GLN A 95 -8.400 3.064 5.058 1.00 0.12 H new ATOM 0 HA GLN A 95 -9.462 5.756 5.275 1.00 0.14 H new ATOM 0 HB2 GLN A 95 -8.568 4.309 2.774 1.00 0.13 H new ATOM 0 HB3 GLN A 95 -8.358 5.997 3.196 1.00 0.13 H new ATOM 0 HG2 GLN A 95 -6.928 3.719 4.604 1.00 0.11 H new ATOM 0 HG3 GLN A 95 -6.255 4.596 3.244 1.00 0.11 H new ATOM 0 HE21 GLN A 95 -5.438 4.306 6.105 1.00 0.13 H new ATOM 0 HE22 GLN A 95 -5.286 5.955 6.719 1.00 0.13 H new ATOM 1435 N ILE A 96 -11.127 3.341 3.962 1.00 0.16 N ATOM 1436 CA ILE A 96 -12.300 2.895 3.236 1.00 0.19 C ATOM 1437 C ILE A 96 -13.601 3.195 3.979 1.00 0.24 C ATOM 1438 O ILE A 96 -13.677 3.112 5.205 1.00 0.25 O ATOM 1439 CB ILE A 96 -12.136 1.395 2.961 1.00 0.17 C ATOM 1440 CG1 ILE A 96 -10.805 1.200 2.263 1.00 0.15 C ATOM 1441 CG2 ILE A 96 -13.258 0.815 2.128 1.00 0.19 C ATOM 1442 CD1 ILE A 96 -10.736 1.820 0.882 1.00 0.19 C ATOM 0 H ILE A 96 -10.610 2.585 4.411 1.00 0.16 H new ATOM 0 HA ILE A 96 -12.375 3.445 2.298 1.00 0.19 H new ATOM 0 HB ILE A 96 -12.170 0.863 3.912 1.00 0.17 H new ATOM 0 HG12 ILE A 96 -10.016 1.628 2.882 1.00 0.15 H new ATOM 0 HG13 ILE A 96 -10.602 0.132 2.181 1.00 0.15 H new ATOM 0 HG21 ILE A 96 -13.081 -0.249 1.970 1.00 0.19 H new ATOM 0 HG22 ILE A 96 -14.206 0.952 2.648 1.00 0.19 H new ATOM 0 HG23 ILE A 96 -13.296 1.323 1.165 1.00 0.19 H new ATOM 0 HD11 ILE A 96 -9.752 1.637 0.450 1.00 0.19 H new ATOM 0 HD12 ILE A 96 -11.501 1.376 0.245 1.00 0.19 H new ATOM 0 HD13 ILE A 96 -10.905 2.894 0.957 1.00 0.19 H new ATOM 1454 N PRO A 97 -14.629 3.574 3.211 1.00 0.27 N ATOM 1455 CA PRO A 97 -15.935 4.004 3.726 1.00 0.33 C ATOM 1456 C PRO A 97 -16.863 2.855 4.141 1.00 0.35 C ATOM 1457 O PRO A 97 -17.743 2.448 3.375 1.00 0.36 O ATOM 1458 CB PRO A 97 -16.525 4.732 2.525 1.00 0.36 C ATOM 1459 CG PRO A 97 -15.987 3.977 1.369 1.00 0.33 C ATOM 1460 CD PRO A 97 -14.582 3.641 1.744 1.00 0.28 C ATOM 0 HA PRO A 97 -15.827 4.595 4.636 1.00 0.33 H new ATOM 0 HB2 PRO A 97 -17.615 4.718 2.542 1.00 0.36 H new ATOM 0 HB3 PRO A 97 -16.220 5.778 2.499 1.00 0.36 H new ATOM 0 HG2 PRO A 97 -16.571 3.076 1.180 1.00 0.33 H new ATOM 0 HG3 PRO A 97 -16.020 4.575 0.458 1.00 0.33 H new ATOM 0 HD2 PRO A 97 -14.265 2.693 1.308 1.00 0.28 H new ATOM 0 HD3 PRO A 97 -13.881 4.401 1.399 1.00 0.28 H new ATOM 1468 N GLY A 98 -16.670 2.333 5.343 1.00 0.36 N ATOM 1469 CA GLY A 98 -17.604 1.360 5.900 1.00 0.39 C ATOM 1470 C GLY A 98 -17.413 -0.050 5.370 1.00 0.38 C ATOM 1471 O GLY A 98 -17.327 -1.005 6.142 1.00 0.42 O ATOM 0 H GLY A 98 -15.882 2.563 5.949 1.00 0.36 H new ATOM 0 HA2 GLY A 98 -17.496 1.348 6.985 1.00 0.39 H new ATOM 0 HA3 GLY A 98 -18.622 1.684 5.684 1.00 0.39 H new ATOM 1475 N ILE A 99 -17.384 -0.186 4.050 1.00 0.34 N ATOM 1476 CA ILE A 99 -17.150 -1.477 3.403 1.00 0.34 C ATOM 1477 C ILE A 99 -15.834 -2.088 3.860 1.00 0.37 C ATOM 1478 O ILE A 99 -15.693 -3.308 3.931 1.00 0.59 O ATOM 1479 CB ILE A 99 -17.115 -1.344 1.868 1.00 0.32 C ATOM 1480 CG1 ILE A 99 -16.617 0.046 1.478 1.00 0.39 C ATOM 1481 CG2 ILE A 99 -18.485 -1.622 1.271 1.00 0.34 C ATOM 1482 CD1 ILE A 99 -15.787 0.069 0.221 1.00 0.29 C ATOM 0 H ILE A 99 -17.521 0.588 3.399 1.00 0.34 H new ATOM 0 HA ILE A 99 -17.979 -2.123 3.692 1.00 0.34 H new ATOM 0 HB ILE A 99 -16.424 -2.085 1.466 1.00 0.32 H new ATOM 0 HG12 ILE A 99 -17.475 0.705 1.346 1.00 0.39 H new ATOM 0 HG13 ILE A 99 -16.026 0.453 2.299 1.00 0.39 H new ATOM 0 HG21 ILE A 99 -18.436 -1.522 0.187 1.00 0.34 H new ATOM 0 HG22 ILE A 99 -18.796 -2.635 1.529 1.00 0.34 H new ATOM 0 HG23 ILE A 99 -19.207 -0.909 1.669 1.00 0.34 H new ATOM 0 HD11 ILE A 99 -15.472 1.091 0.012 1.00 0.29 H new ATOM 0 HD12 ILE A 99 -14.908 -0.562 0.354 1.00 0.29 H new ATOM 0 HD13 ILE A 99 -16.380 -0.306 -0.613 1.00 0.29 H new ATOM 1494 N GLY A 100 -14.880 -1.231 4.176 1.00 0.26 N ATOM 1495 CA GLY A 100 -13.585 -1.681 4.606 1.00 0.28 C ATOM 1496 C GLY A 100 -13.310 -1.276 6.033 1.00 0.56 C ATOM 1497 O GLY A 100 -12.558 -1.984 6.728 1.00 1.33 O ATOM 1498 OXT GLY A 100 -13.873 -0.253 6.477 1.00 1.31 O ATOM 0 H GLY A 100 -14.986 -0.217 4.140 1.00 0.26 H new ATOM 0 HA2 GLY A 100 -13.526 -2.766 4.516 1.00 0.28 H new ATOM 0 HA3 GLY A 100 -12.818 -1.265 3.953 1.00 0.28 H new